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CAS 149655-52-7 Isogambogic acid molecular structure lightbox
CAS RN: 149655-52-7

Isogambogic acid

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  • Product code: starshine_CAS149655-52-7
  • Purity/Analytical Methods: >99.0%
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149655-52-7 / (E)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

Standard CAS: 149655-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149655-52-7
Multi CAS
No
Molecular Formula
C38H44O8
Molecular Weight
628.700000
Exact Mass
628.303618
SMILES
CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C)C
InChI
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27+,36-,37+,38-/m1/s1
InChIKey
GEZHEQNLKAOMCA-GXSDCXQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
174.26
TPSA
119.36

LogP / Solubility

WLOGP
7.24
MLOGP
6.42
XLogP3
7.3
Consensus LogP
6.99
Log S (ESOL)
-7.87
Class (ESOL)
Insoluble
Log S (Ali)
-9.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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