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CAS 174916-31-5 Caraganaphenol A molecular structure lightbox
CAS RN: 174916-31-5

Caraganaphenol A

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Batchno.20250808 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS174916-31-5
  • Purity/Analytical Methods: >99.0%
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174916-31-5 / [(1S,2S,6S,7R,8S)-7-(3,5-dihydroxyphenyl)-1-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,6-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methanone

Standard CAS: 174916-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174916-31-5
Multi CAS
No
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(=CC4=C3[C@@H]([C@H](O4)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C(=O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C56H42O13/c57-32-9-1-26(2-10-32)45-46(30-17-36(61)21-37(62)18-30)53(54(67)27-3-11-33(58)12-4-27)52-50(45)42(66)25-44-51(52)49(56(69-44)29-7-15-35(60)16-8-29)41-23-40(65)24-43-48(41)47(31-19-38(63)22-39(64)20-31)55(68-43)28-5-13-34(59)14-6-28/h1-25,45-47,49,53,55-66H/t45-,46-,47-,49+,53+,55+,56-/m1/s1
InChIKey
OIQYJZZWQGGEBP-BURDFPQASA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
48
Fraction Csp3
0.12
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
10
Molar refractivity
250.26
TPSA
237.83

LogP / Solubility

WLOGP
10.17
MLOGP
9.04
XLogP3
8.9
Consensus LogP
9.37
Log S (ESOL)
-11.96
Class (ESOL)
Insoluble
Log S (Ali)
-14.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.06
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)
-1.13

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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