CAS RN: 71781-79-8
Apigenin 4′-O-(2”,6”-di-O-E-p-coumaroyl)glucoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS71781-79-8
- Purity/Analytical Methods: >99.0%
71781-79-8 / [(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
71781-79-8
Multi CAS
Yes
Molecular Formula
C39H32O14
Molecular Weight
724.700000
Exact Mass
724.179206
InChI
InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)37(48)38(53-34(46)16-6-22-3-11-25(41)12-4-22)39(52-32)50-27-13-7-23(8-14-27)30-19-29(44)35-28(43)17-26(42)18-31(35)51-30/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37+,38-,39-/m1/s1
InChIKey
CGRSWPSYXURRMV-IGNRUKHTSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
28
Fraction Csp3
0.15
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
6
Molar refractivity
187.67
TPSA
222.65
LogP / Solubility
WLOGP
3.99
MLOGP
3.57
XLogP3
4.9
Consensus LogP
4.15
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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