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CAS 1632110-81-6 Cimifugin 4′-O-β-D-glucopyranoside molecular structure lightbox
CAS RN: 1632110-81-6

Cimifugin 4′-O-β-D-glucopyranoside

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  • Product code: starshine_CAS1632110-81-6
  • Purity/Analytical Methods: >99.0%
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1632110-81-6 / (2S)-7-(hydroxymethyl)-4-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one

Standard CAS: 1632110-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1632110-81-6
Multi CAS
No
Molecular Formula
C22H28O11
Molecular Weight
468.400000
Exact Mass
468.163162
SMILES
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H28O11/c1-22(2,33-21-19(28)18(27)17(26)14(8-24)32-21)15-5-10-12(31-15)6-13-16(20(10)29-3)11(25)4-9(7-23)30-13/h4,6,14-15,17-19,21,23-24,26-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21+/m1/s1
InChIKey
XATAXBHNGRMKLI-OOBAEQHESA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
5
Molar refractivity
112.01
TPSA
168.28

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.68
XLogP3
-0.9
Consensus LogP
-0.8
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-6.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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