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CAS 208106-53-0 Shanciol B molecular structure lightbox
CAS RN: 208106-53-0

Shanciol B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250509 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS208106-53-0
  • Purity/Analytical Methods: >99.0%
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208106-53-0 / (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-3-ol

Standard CAS: 208106-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208106-53-0
Multi CAS
No
Molecular Formula
C25H26O6
Molecular Weight
422.500000
Exact Mass
422.172939
SMILES
COC1=CC(=C2C[C@@H]([C@H](OC2=C1)C3=CC(=C(C=C3)O)OC)O)CCC4=CC(=CC=C4)O
InChI
InChI=1S/C25H26O6/c1-29-19-11-16(7-6-15-4-3-5-18(26)10-15)20-14-22(28)25(31-23(20)13-19)17-8-9-21(27)24(12-17)30-2/h3-5,8-13,22,25-28H,6-7,14H2,1-2H3/t22-,25+/m0/s1
InChIKey
ROBJEENLSUOGLU-WIOPSUGQSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
116.25
TPSA
88.38

LogP / Solubility

WLOGP
3.94
MLOGP
3.49
XLogP3
4.3
Consensus LogP
3.91
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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