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CAS 809237-87-4 Gnetumontanin B molecular structure lightbox
CAS RN: 809237-87-4

Gnetumontanin B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260320 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS809237-87-4
  • Purity/Analytical Methods: >99.0%
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809237-87-4 / 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-7-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

Standard CAS: 809237-87-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
809237-87-4
Multi CAS
Yes
Molecular Formula
C42H32O11
Molecular Weight
712.700000
Exact Mass
712.194462
InChI
InChI=1S/C42H32O11/c43-24-5-3-20(4-6-24)1-2-21-11-34(51)38-35(12-21)52-41(36(38)22-13-26(45)17-27(46)14-22)31-9-10-32(49)39-37(23-15-28(47)18-29(48)16-23)40(53-42(31)39)30-8-7-25(44)19-33(30)50/h1-19,36-37,40-41,43-51H/b2-1+/t36-,37-,40+,41+/m0/s1
InChIKey
RSCPVPKROFWCSQ-QMPRLUHESA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
36
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
9
Molar refractivity
192.99
TPSA
200.53

LogP / Solubility

WLOGP
7.74
MLOGP
6.87
XLogP3
7
Consensus LogP
7.2
Log S (ESOL)
-9.24
Class (ESOL)
Insoluble
Log S (Ali)
-10.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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