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CAS 124027-58-3 Kobophenol A molecular structure lightbox
CAS RN: 124027-58-3

Kobophenol A

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  • Product code: starshine_CAS124027-58-3
  • Purity/Analytical Methods: >99.0%
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124027-58-3 / 5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol

Standard CAS: 124027-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124027-58-3
Multi CAS
No
Molecular Formula
C56H44O13
Molecular Weight
924.900000
Exact Mass
924.278191
SMILES
C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,54-,55-,56-/m1/s1
InChIKey
RAUCCLKIJHMTND-LUPMIFTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
48
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
10
Molar refractivity
250.66
TPSA
229.99

LogP / Solubility

WLOGP
10.65
MLOGP
9.46
XLogP3
8.8
Consensus LogP
9.64
Log S (ESOL)
-12.27
Class (ESOL)
Insoluble
Log S (Ali)
-14.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.48
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)
-0.8

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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