![CAS 70404-42-1 Genistein 7-O-β-D-glucopyranoside-4′-O-[α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/70404-42-1.gif)
CAS RN: 70404-42-1
Genistein 7-O-β-D-glucopyranoside-4′-O-[α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside]
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS70404-42-1
- Purity/Analytical Methods: >99.0%
70404-42-1 / 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
70404-42-1
Multi CAS
Yes
Molecular Formula
C33H40O20
Molecular Weight
756.700000
Exact Mass
756.211294
InChI
InChI=1S/C33H40O20/c1-10-22(39)25(42)28(45)31(47-10)53-30-27(44)24(41)20(9-35)52-33(30)50-16-3-2-11(4-13(16)36)17-7-15(38)21-14(37)5-12(6-18(21)49-17)48-32-29(46)26(43)23(40)19(8-34)51-32/h2-7,10,19-20,22-37,39-46H,8-9H2,1H3/t10-,19+,20+,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1
InChIKey
RTZQSPCWWLUJTE-KICLFIMGSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
12
Molar refractivity
171.26
TPSA
328.35
LogP / Solubility
WLOGP
-3.92
MLOGP
-3.38
XLogP3
-2.4
Consensus LogP
-3.23
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-10.12
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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