![CAS 1201580-97-3 Benzoic acid, 3,4,5-trihydroxy-, (1R,3R,4R,6S,9S)-9-[(benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-4-yl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1201580-97-3.gif)
CAS RN: 1201580-97-3
Benzoic acid, 3,4,5-trihydroxy-, (1R,3R,4R,6S,9S)-9-[(benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-4-yl ester
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1201580-97-3
- Purity/Analytical Methods: >99.0%
1201580-97-3 / [(3R,4R)-9-(benzoyloxymethyl)-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-yl] 3,4,5-trihydroxybenzoate
4-O-Galloylalbiflorin
Basic Information
CAS
1201580-97-3
Multi CAS
Yes
Molecular Formula
C30H32O15
Molecular Weight
632.600000
Exact Mass
632.174120
SMILES
CC12C[C@H]([C@@H]3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C30H32O15/c1-28-10-18(42-25(39)14-7-16(32)20(34)17(33)8-14)15-9-30(28,44-26-23(37)22(36)21(35)19(11-31)43-26)29(15,27(40)45-28)12-41-24(38)13-5-3-2-4-6-13/h2-8,15,18-19,21-23,26,31-37H,9-12H2,1H3/t15-,18+,19+,21+,22-,23+,26-,28?,29?,30?/m0/s1
InChIKey
UXHIYEMICNYJGK-NJVRKBDPSA-N
Synonyms
4-O-Galloylalbiflorin
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
7
Molar refractivity
144.6
TPSA
238.97
LogP / Solubility
WLOGP
-0.53
MLOGP
-0.42
XLogP3
0.2
Consensus LogP
-0.25
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
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)
-6.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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