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CAS 108524-94-3 IlexgeninA molecular structure lightbox
CAS RN: 108524-94-3

IlexgeninA

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6 package records1 with current stock1 grade group
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Batchno.20260205 10mg Out of stock Inquiry
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  • Product code: starshine_CAS108524-94-3
  • Purity/Analytical Methods: >99.0%
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108524-94-3 / (3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

ilexgeninA | 3,12-DIHYDROXY-4,6A,6B,11,12,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,11,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID | CHEBI:181107

Standard CAS: 108524-94-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108524-94-3
Multi CAS
Yes
Molecular Formula
C30H46O6
Molecular Weight
502.700000
Exact Mass
502.329439
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19-,20-,21+,22-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKey
UIEGOKVPCRANSU-XUFMHOFVSA-N
Synonyms
ilexgeninA 3,12-DIHYDROXY-4,6A,6B,11,12,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,11,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID CHEBI:181107 NCGC00347586-02 NCGC00347586-02_C30H46O6_3,19-Dihydroxyurs-12-ene-23,28-dioic acid

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
136.03
TPSA
115.06

LogP / Solubility

WLOGP
5.27
MLOGP
4.67
XLogP3
5.2
Consensus LogP
5.05
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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