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CAS 136087-29-1 Astraisoflavan-7–O–β-D-glucoside molecular structure lightbox
CAS RN: 136087-29-1

Astraisoflavan-7–O–β-D-glucoside

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5 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250404 5mg / 25mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250310 10mg Out of stock Inquiry
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  • Product code: starshine_CAS136087-29-1
  • Purity/Analytical Methods: >99.0%
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136087-29-1 / (2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 136087-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136087-29-1
Multi CAS
No
Molecular Formula
C23H28O10
Molecular Weight
464.500000
Exact Mass
464.168247
SMILES
COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC
InChI
InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12-,17+,19+,20-,21+,23+/m0/s1
InChIKey
SXHOGLPTLQBGDO-ZVSSUSCDSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
5
Molar refractivity
113.99
TPSA
147.3

LogP / Solubility

WLOGP
0.31
MLOGP
0.3
XLogP3
1.1
Consensus LogP
0.57
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-5.34

Drug-likeness / Medicinal Chemistry

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

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