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CAS 388582-37-4 Hopeaphenol molecular structure lightbox
CAS RN: 388582-37-4

Hopeaphenol

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  • Product code: starshine_CAS388582-37-4
  • Purity/Analytical Methods: >99.0%
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388582-37-4 / (1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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: 388582-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
388582-37-4
Multi CAS
No
Molecular Formula
C56H42O12
Molecular Weight
906.900000
Exact Mass
906.267627
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+/m0/s1
InChIKey
YQQUILZPDYJDQJ-QWJFNKQSSA-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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