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CAS 120462-47-7 Ganoderenic acid F molecular structure lightbox
CAS RN: 120462-47-7

Ganoderenic acid F

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  • Product code: starshine_CAS120462-47-7
  • Purity/Analytical Methods: >99.0%
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120462-47-7 / 2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoic acid

AKOS040760067 | FS-6963 | DA-53494

Standard CAS: 120462-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120462-47-7
Multi CAS
Yes
Molecular Formula
C30H38O7
Molecular Weight
510.600000
Exact Mass
510.261754
SMILES
CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O
InChI
InChI=1S/C30H38O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18,21H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+
InChIKey
QXLYRDZEWGVGFS-XNTDXEJSSA-N
Synonyms
AKOS040760067 FS-6963 DA-53494

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
135.4
TPSA
122.65

LogP / Solubility

WLOGP
4.47
MLOGP
3.97
XLogP3
2.4
Consensus LogP
3.61
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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