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CAS 117060-54-5 Pueraria glycoside molecular structure lightbox
CAS RN: 117060-54-5

Pueraria glycoside

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  • Product code: starshine_CAS117060-54-5
  • Purity/Analytical Methods: >99.0%
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117060-54-5 / 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

3'-Hydroxypuerarin | Pueraria glycoside | M7KVR1LSN0

Standard CAS: 117060-54-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117060-54-5
Multi CAS
Yes
Molecular Formula
C21H20O10
Molecular Weight
432.400000
Exact Mass
432.105647
SMILES
C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey
GARZMRVWLORUSR-VPRICQMDSA-N
Synonyms
3'-Hydroxypuerarin Pueraria glycoside M7KVR1LSN0 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one DTXSID20151700

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
7
Molar refractivity
105.63
TPSA
181.05

LogP / Solubility

WLOGP
0.09
MLOGP
0.11
XLogP3
-0.3
Consensus LogP
-0.03
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.91
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)
-5.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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