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CAS 197446-77-8 (+)-ISOHOPEAPHENOL molecular structure lightbox
CAS RN: 197446-77-8

(+)-ISOHOPEAPHENOL

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Batchno.20250925 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS197446-77-8
  • Purity/Analytical Methods: >99.0%
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197446-77-8 / (1S,8R,9R,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-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: 197446-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197446-77-8
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)[C@@H]7[C@@H](C8=C(C=C(C=C8O)O)[C@@H]9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
InChI
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKey
YQQUILZPDYJDQJ-DAZNBUADSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
48
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
10
Molar refractivity
247.78
TPSA
220.76

LogP / Solubility

WLOGP
10.43
MLOGP
9.27
XLogP3
9.1
Consensus LogP
9.6
Log S (ESOL)
-12.23
Class (ESOL)
Insoluble
Log S (Ali)
-14.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.81
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)
-0.85

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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