CAS RN: 142507-86-6
cis-Vitisin B
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS142507-86-6
- Purity/Analytical Methods: >99.0%
142507-86-6 / 5-[(2S,3S)-4-[(Z)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Basic Information
CAS
142507-86-6
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=C(C=C(C=C3O2)O)/C=C\C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1-/t50-,51-,52-,54+,55+,56-/m0/s1
InChIKey
WZKKRZSJTLGPHH-PORLPBCUSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
48
Fraction Csp3
0.11
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
9
Molar refractivity
251.08
TPSA
209.76
LogP / Solubility
WLOGP
11
MLOGP
9.77
XLogP3
10
Consensus LogP
10.26
Log S (ESOL)
-12.39
Class (ESOL)
Insoluble
Log S (Ali)
-14.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.65
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)
-0.44
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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