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CAS 62218-13-7 alpha-viniferin molecular structure lightbox
CAS RN: 62218-13-7

alpha-viniferin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS62218-13-7
  • Purity/Analytical Methods: >99.0%
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62218-13-7 / (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol

Standard CAS: 62218-13-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62218-13-7
Multi CAS
Yes
Molecular Formula
C42H30O9
Molecular Weight
678.700000
Exact Mass
678.188983
InChI
InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1
InChIKey
KUTVNHOAKHJJFL-ZSIJVUTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
36
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
6
Molar refractivity
184.28
TPSA
149.07

LogP / Solubility

WLOGP
8.03
MLOGP
7.12
XLogP3
6.8
Consensus LogP
7.32
Log S (ESOL)
-9.43
Class (ESOL)
Insoluble
Log S (Ali)
-10.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.1
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)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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