CAS RN: 53681-67-7
daidzein-4,7-diglucoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS53681-67-7
- Purity/Analytical Methods: >99.0%
53681-67-7 / 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Basic Information
CAS
53681-67-7
Multi CAS
Yes
Molecular Formula
C27H30O14
Molecular Weight
578.500000
Exact Mass
578.163556
InChI
InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
VWEWSCDQMVNOJP-IPOZFMEPSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
8
Molar refractivity
136.71
TPSA
228.97
LogP / Solubility
WLOGP
-2.18
MLOGP
-1.88
XLogP3
-1.1
Consensus LogP
-1.72
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-7.8
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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- CAS RN: 53698-47-8
- Product Code: starshine_CAS53698-47-8
- Purity/Analytical method: >99.0%
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