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CAS 102681-52-7 Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2, 3,13-trimethoxy-6,7-dimethyl-, stereoisomer molecular structure lightbox
CAS RN: 102681-52-7

Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2, 3,13-trimethoxy-6,7-dimethyl-, stereoisomer

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  • Product code: starshine_CAS102681-52-7
  • Purity/Analytical Methods: >99.0%
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102681-52-7 / (9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol

Schisanhenol B | DTXSID70145452 | RefChem:37380

Standard CAS: 102681-52-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102681-52-7
Multi CAS
Yes
Molecular Formula
C22H26O6
Molecular Weight
386.400000
Exact Mass
386.172939
SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)OC)OCO3
InChI
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
InChIKey
OGJPBGDUYKEQLA-NEPJUHHUSA-N
Synonyms
Schisanhenol B DTXSID70145452 RefChem:37380 DTXCID8067943 (+/-)-Gomisin M1

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
105.06
TPSA
66.38

LogP / Solubility

WLOGP
4.18
MLOGP
3.7
XLogP3
4.8
Consensus LogP
4.23
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

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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