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CAS 1146045-40-0 6-hydroxyapigenin-6-O-β-D-glucoside-7-O-β-D-glucuronide molecular structure lightbox
CAS RN: 1146045-40-0

6-hydroxyapigenin-6-O-β-D-glucoside-7-O-β-D-glucuronide

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Batchno.20250531 2mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1146045-40-0
  • Purity/Analytical Methods: >99.0%
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1146045-40-0 / (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid

6-Hydroxyapigenin-6-O-beta-D-glucoside-7-O-beta-D-glucuronide | beta-D-Glucopyranosiduronic acid, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid

Standard CAS: 1146045-40-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1146045-40-0
Multi CAS
Yes
Molecular Formula
C27H28O17
Molecular Weight
624.500000
Exact Mass
624.132649
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H28O17/c28-7-14-16(31)18(33)21(36)27(42-14)43-23-13(41-26-22(37)19(34)20(35)24(44-26)25(38)39)6-12-15(17(23)32)10(30)5-11(40-12)8-1-3-9(29)4-2-8/h1-6,14,16,18-22,24,26-29,31-37H,7H2,(H,38,39)/t14-,16-,18+,19+,20+,21-,22-,24+,26-,27+/m1/s1
InChIKey
BXRZURIAJNIXTC-GNWJNHLCSA-N
Synonyms
6-Hydroxyapigenin-6-O-beta-D-glucoside-7-O-beta-D-glucuronide beta-D-Glucopyranosiduronic acid, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid 6-Hydroxyapigenin 6-O-|A-D-glucoside-7-O-|A-D-glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
10
Molar refractivity
140.59
TPSA
286.5

LogP / Solubility

WLOGP
-2.68
MLOGP
-2.31
XLogP3
-1.1
Consensus LogP
-2.03
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-8.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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