[ CAS No. 18524-94-2 ] {[proInfo.proName]}

Name: 18524-94-2|(1S,4aS,6S,7R,7aS)-Methyl 6-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate|98%
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SKU: A106244
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Quality Control of [ 18524-94-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 18524-94-2 ]

SDS Specification

Alternatived Products of [ 18524-94-2 ]

Product Details of [ 18524-94-2 ]

CAS No. :	18524-94-2	MDL No. :	MFCD00075645
Formula :	C₁₇H₂₆O₁₀	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMBQHHVBBHTQBF-UOUCRYGSSA-N
M.W :	390.38	Pubchem ID :	87691
Synonyms :	Loganoside;NSC 606403;7-hydroxy-6-desoxy Verbenalin

Calculated chemistry of [ 18524-94-2 ]

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	87.37
TPSA :	155.14 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	-1.39
Log Po/w (WLOGP) :	-2.15
Log Po/w (MLOGP) :	-1.76
Log Po/w (SILICOS-IT) :	-2.19
Consensus Log Po/w :	-1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	34.4 mg/ml ; 0.0882 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	16.8 mg/ml ; 0.043 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.92
Solubility :	32600.0 mg/ml ; 83.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.77

Safety of [ 18524-94-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 18524-94-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 18524-94-2 ]
Downstream synthetic route of [ 18524-94-2 ]

[ 18524-94-2 ] Synthesis Path-Upstream 1~12

1
[ 82509-41-9 ]
[ 18524-94-2 ]

Yield	Reaction Conditions	Operation in experiment
87.9%	With diazomethane In methanol; diethyl ether at 20℃; for 0.333333 h;	468 mg of compound 1 and 10 mL of CH3OH, were added to 20 mL of a CH2N2/Et2O solutiongiving a yellow cloudy mixture, and the mixture was left at room temperature for 20 minuntil slow complete decolouration. The reaction mixture was bubbled with CO2 for 10 minuntil complete removal of excess diazomethane . The crude product was purified by columnchromatography on silica gel (BuOHsat) to give 428 mg of an amorphous brown powder(87.9percent yield). 1H NMR- 13C NMR and ESI-MS data and spectra are shown in S1, S2 and S3.

Reference： [1] Natural Product Research, 2016, vol. 30, # 19, p. 2164 - 2172

2
[ 20586-11-2 ]
[ 18524-94-2 ]

Reference： [1] Angewandte Chemie, 1983, vol. 95, # 11, p. 902 - 903

3
[ 20586-11-2 ]
[ 67596-51-4 ]
[ 18524-94-2 ]

Reference： [1] Liebigs Annalen der Chemie, 1987, p. 971 - 976
[2] Liebigs Annalen der Chemie, 1987, p. 971 - 976

4
[ 139501-37-4 ]
[ 18524-94-2 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 10, p. 2737 - 2738

5
[ 71462-04-9 ]
[ 18524-94-2 ]

Reference： [1] Angewandte Chemie, 1983, vol. 95, # 11, p. 902 - 903

6
[ 389806-47-7 ]
[ 29748-10-5 ]
[ 50-99-7 ]
[ 18524-94-2 ]

Reference： [1] Chemistry of Natural Compounds, 2009, vol. 45, # 1, p. 40 - 44

7
[ 186581-53-3 ]
[ 82509-41-9 ]
[ 18524-94-2 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 10, p. 2737 - 2738

8
[ 67-56-1 ]
[ 144262-68-0 ]
[ 18524-94-2 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 5, p. 729 - 733

9
[ 67-56-1 ]
[ 18524-94-2 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 5, p. 729 - 733

10
[ 80054-38-2 ]
[ 2182-14-1 ]
[ 18524-94-2 ]
[ 67110-66-1 ]

Reference： [1] Chemische Berichte, 1981, vol. 114, # 10, p. 3430 - 3438

11
[ 26660-57-1 ]
[ 18524-94-2 ]

Reference： [1] Phytochemistry, 2001, vol. 58, # 1, p. 53 - 58

12
[ 124-41-4 ]
[ 18524-94-2 ]

Reference： [1] Journal of Natural Products, 1996, vol. 59, # 8, p. 798 - 800
[2] Journal of Natural Products, 1996, vol. 59, # 8, p. 798 - 800

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Yield	Reaction Conditions	Operation in experiment
99%	beta-glucosidase; at 20℃; for 1.0h;pH 5.0;Enzymatic reaction;	Loganin 44 (50 mg, 0. 128 mmol) was dissolved in 1 mL 0. 1M pH=5 buffer. To the solution was added 20 mg P-GLUCOSIDASE (crude from almond). The reaction mixture was stirred at rt for 1 h and quenched with aqueous saturated sodium bicarbonate. The aqueous layer was extracted with EtOAc (3 x), dried over Na2SO4, and concentrated in vacuo. Purification on silica gel (hexane: EtOAc =1 : 1) provided 29 mg (99%) of 45 as a colorless OIL. 1H NMR (400 MHz, CDCl3) : 8 7. 39 (1H, s), 4.97 (1H, dd, J= 5.6, 5.6 Hz), 4.12 (1H, m), 3.69 (3H, s), 3.29 (1H, d, J= 6.0 Hz), 3.17 (1H, m), 2.30 (1H, dd, J = 7.6, 14.0 Hz), 1.96 (1H, m), 1.88 (1H, m), 1.56 (1H, m), 1.12 (3H, d, J= 6.8 Hz) ; 13C NMR (300MHZ, CDC13) : B 168.3, 151.6, 111.6, 95.6, 74.3, 51.2, 46.2, 42.0, 41.3, 31.3, 13.1.
85.5%	With beta-glucosidase; water; at 37℃; for 24.0h;Enzymatic reaction;	Methyl-(1R,6S,7R)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. Compound 2 (150 mg) was dissolved in water (5 mL) and beta-glucosidase (EC3.2.1.21, Sigma Almond Meal, 225 mg) was added to the solution. This mixture was left at37 C inside the incubator for 24 h. The reaction was monitored by TLC using chloroform/methanol (7:3). The reaction mixture was filtered through a gooch funnel, and the filtrate wasextracted three times with EtOAc. The combined organic layers were dried with anhydrousNa2SO4, filtered and the solvents were evaporated in vacuo to leave the compound 3 (75 mg,85.5% yield). 1H NMR, (300 MHz, D2O) delta: 0.93 (3H, m, H-10), 1.14-1.47 (2H, m, H-6), 1.78 (1H,m, H-8), 1.47 (1H, m, H-5), 2.92 (H-9, m, 3.59 (3H, s,-OMe), 3.46 (1H, m, H-7), 5.1 (1H, m, H-1),7.53 (1H, m, H-3), 2.0 (1H, m, H-5). 13C NMR, (75 MHz, D2O), delta: 12.8 (C-10), 31.3 (C-5), 40.8 (C-8),40.9 (C-6) 46.1 (C-9), 51.9 (OMe), 74.2 (C-7) 95.4 (C-1), 111.5 (C-4), 153.2 (C-3), 170.4 (C-11).ESI-MS: m/z = 251.0257 [M-Glu + H2O + Na]+ (calculated mass C11H16O5 (228.2440). 1H NMR-13C NMR and ESI-MS spectra are shown in S4, S5 and S6.

Yield	Reaction Conditions	Operation in experiment
1: 0.1 mg 2: 0.1 mg	Stage #1: methanol; canscorin A; diazomethyl-trimethyl-silane In hexane at 20℃; Stage #2: methanol With potassium carbonate at 20℃;	2.5. Methylation and followed by methanolysis of canscorin A (1) Canscorin A (1, 1.0 mg) was treated with drops of n-hexane solution of TMS-diazomethane in MeOH (0.4 mL) and stirred at rt. for 3 h. The reaction mixture was concentrated to give a residue, which was treated with K2CO3 (2.0 mg) in MeOH (0.4 mL) at rt. for 4 h. After dilution with water, the reaction mixture was neutralized with 1 M HCl, and partitioned with toluene. The water layer was pathed through an ODS column eluting with MeOH/water (0:10 to 5:5) to furnish loganin (1a, 0.1mg). The toluene layer was concentrated to yield dimethyl methoxyterephthalate (1b, 0.1 mg), whose 1H NMR and HRESIMS data were identical to those for the permethyl derivative of hydroxyterephthalic acid prepared from authentic sample by the identical procedure described above. Loganin (1a): colorless amorphous solid; [α]D25 -109.1 (c 0.012, MeOH); 1H NMR (CD3OD, 500 MHz) δH 7.38 (1H, d, J = 1.2 Hz, H-3), 5.26 (1H, d, J = 4.5 Hz, H-1), 4.64 (1H, d, J = 8.0 Hz, H-1'), 4.03 (1H, brt, J = 5.0 Hz, H-7), 3.88 (1H, dd, J = 12.0, 2.0 Hz, H-6'a), 3.68 (3H, s, OMe), 3.65 (1H, dd, J = 12.0, 5.7 Hz, H-6'b), 3.35 (1H, t, J = 8.8 Hz, H-4'), 3.31 (1H, m, H-5'), 3.26 (1H, m, H-3'), 3.18 (1H, dd, J = 9.2, 8.0 Hz, H-2'), 3.10 (1H, q, J = 8.0 Hz, H-5), 2.22 (1H, ddd, J = 14.0, 8.0, 1.5 Hz, H-6a), 2.02 (1H, td, J = 8.0, 4.5 Hz, H-9), 1.86 (1H, m, H-8), 1.61 (1H, ddd, J = 14.0, 8.0, 5.0 Hz, H-6b), and 1.09 (3H, d, J = 6.9 Hz, H3-10); HRESIMS m/z 413.1422 ([M+Na]+, calcd for C17H26O10Na, 413.1424). Dimethyl methoxyterephthalate (1b): colorless amorphous solid; 1H NMR (CDCl3, 500 MHz) δH 7.81 (1H, d, J = 8.3 Hz), 7.64 (1H, d, J = 1.4 Hz), 7.64 (1H, dd, J = 8.3, 1.4 Hz), 3.96 (3H, s), 3.94 (3H, s), and 3.91 (3H, s); HRESIMS m/z 247.0574 ([M+Na]+, calcd for C11H12O5Na, 247.0582).
1: 0.1 mg 2: 0.1 mg	Stage #1: methanol; canscorin A; diazomethyl-trimethyl-silane In hexane at 20℃; Stage #2: methanol With potassium carbonate at 20℃;	2.5. Methylation and followed by methanolysis of canscorin A (1) Canscorin A (1, 1.0 mg) was treated with drops of n-hexane solution of TMS-diazomethane in MeOH (0.4 mL) and stirred at rt. for 3 h. The reaction mixture was concentrated to give a residue, which was treated with K2CO3 (2.0 mg) in MeOH (0.4 mL) at rt. for 4 h. After dilution with water, the reaction mixture was neutralized with 1 M HCl, and partitioned with toluene. The water layer was pathed through an ODS column eluting with MeOH/water (0:10 to 5:5) to furnish loganin (1a, 0.1mg). The toluene layer was concentrated to yield dimethyl methoxyterephthalate (1b, 0.1 mg), whose 1H NMR and HRESIMS data were identical to those for the permethyl derivative of hydroxyterephthalic acid prepared from authentic sample by the identical procedure described above. Loganin (1a): colorless amorphous solid; [α]D25 -109.1 (c 0.012, MeOH); 1H NMR (CD3OD, 500 MHz) δH 7.38 (1H, d, J = 1.2 Hz, H-3), 5.26 (1H, d, J = 4.5 Hz, H-1), 4.64 (1H, d, J = 8.0 Hz, H-1'), 4.03 (1H, brt, J = 5.0 Hz, H-7), 3.88 (1H, dd, J = 12.0, 2.0 Hz, H-6'a), 3.68 (3H, s, OMe), 3.65 (1H, dd, J = 12.0, 5.7 Hz, H-6'b), 3.35 (1H, t, J = 8.8 Hz, H-4'), 3.31 (1H, m, H-5'), 3.26 (1H, m, H-3'), 3.18 (1H, dd, J = 9.2, 8.0 Hz, H-2'), 3.10 (1H, q, J = 8.0 Hz, H-5), 2.22 (1H, ddd, J = 14.0, 8.0, 1.5 Hz, H-6a), 2.02 (1H, td, J = 8.0, 4.5 Hz, H-9), 1.86 (1H, m, H-8), 1.61 (1H, ddd, J = 14.0, 8.0, 5.0 Hz, H-6b), and 1.09 (3H, d, J = 6.9 Hz, H3-10); HRESIMS m/z 413.1422 ([M+Na]+, calcd for C17H26O10Na, 413.1424). Dimethyl methoxyterephthalate (1b): colorless amorphous solid; 1H NMR (CDCl3, 500 MHz) δH 7.81 (1H, d, J = 8.3 Hz), 7.64 (1H, d, J = 1.4 Hz), 7.64 (1H, dd, J = 8.3, 1.4 Hz), 3.96 (3H, s), 3.94 (3H, s), and 3.91 (3H, s); HRESIMS m/z 247.0574 ([M+Na]+, calcd for C11H12O5Na, 247.0582).

Physical hazards
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 18524-94-2 ] {[proInfo.proName]}

Quality Control of [ 18524-94-2 ]

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[ 18524-94-2 ] Synthesis Path-Upstream 1~12

[ 18524-94-2 ] Synthesis Path-Downstream 1~86

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