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CAS 1072797-66-0 Carasinol D molecular structure lightbox
CAS RN: 1072797-66-0

Carasinol D

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  • Product code: starshine_CAS1072797-66-0
  • Purity/Analytical Methods: >99.0%
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1072797-66-0 / [(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-7-[(1R,8R,9S,16R)-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]-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone

Carasinol D | [(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-7-[(1R,8R,9S,16R)-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]-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone | orb1682999

Standard CAS: 1072797-66-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072797-66-0
Multi CAS
Yes
Molecular Formula
C56H42O13
Molecular Weight
922.900000
Exact Mass
922.262541
SMILES
C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3[C@H]4[C@@H](C5=C(C=C(C=C5O)O)[C@H]6[C@@H](OC7=CC(=CC4=C67)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O)O)C(=O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C56H42O13/c57-30-9-1-25(2-10-30)44-46(29-17-34(61)19-35(62)18-29)54(55(68)27-5-13-32(59)14-6-27)53-51(44)41(66)24-42(67)52(53)49-39-21-37(64)23-43-48(39)50(56(69-43)28-7-15-33(60)16-8-28)38-20-36(63)22-40(65)47(38)45(49)26-3-11-31(58)12-4-26/h1-24,44-46,49-50,54,56-67H/t44-,45-,46-,49-,50-,54+,56+/m1/s1
InChIKey
ZTPMWPNIUABDEG-AGLGVKMYSA-N
Synonyms
Carasinol D [(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-7-[(1R,8R,9S,16R)-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]-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone orb1682999 SCHEMBL31309954 HY-N8924

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
48
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
11
Molar refractivity
250.4
TPSA
248.83

LogP / Solubility

WLOGP
9.89
MLOGP
8.79
XLogP3
8.8
Consensus LogP
9.16
Log S (ESOL)
-11.84
Class (ESOL)
Insoluble
Log S (Ali)
-14.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.71
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)
-1.33

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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