CAS RN: 129212-92-6
taxifolin-3-glucopyranoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS129212-92-6
- Purity/Analytical Methods: >99.0%
129212-92-6 / (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Basic Information
CAS
129212-92-6
Multi CAS
No
Molecular Formula
C21H22O12
Molecular Weight
466.400000
Exact Mass
466.111126
SMILES
C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m1/s1
InChIKey
FVQOMEDMFUMIMO-FHVPTPGYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
8
Molar refractivity
105.88
TPSA
206.6
LogP / Solubility
WLOGP
-0.99
MLOGP
-0.84
XLogP3
-0.1
Consensus LogP
-0.64
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-6.27
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
6.5
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