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CAS 142449-89-6 vitisin A molecular structure lightbox
CAS RN: 142449-89-6

vitisin A

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Batchno.20260330 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS142449-89-6
  • Purity/Analytical Methods: >99.0%
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142449-89-6 / (1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

Standard CAS: 142449-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142449-89-6
Multi CAS
No
Molecular Formula
C56H42O12
Molecular Weight
906.900000
Exact Mass
906.267627
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)/C=C/C8=C9[C@@H]([C@H](OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
InChI
InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1
InChIKey
XAXVWWYPKOGXSY-DBHYGPPCSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
48
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
10
Molar refractivity
251.22
TPSA
220.76

LogP / Solubility

WLOGP
10.72
MLOGP
9.52
XLogP3
9.8
Consensus LogP
10.01
Log S (ESOL)
-12.28
Class (ESOL)
Insoluble
Log S (Ali)
-14.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.29
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)
-0.64

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
10

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