Ilexgenin A

Details

• Internal ID: bc81efe0-7193-409b-bd12-2311e47e33d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (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
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): 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
• InChI Key: UIEGOKVPCRANSU-XUFMHOFVSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₆
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32943918 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 5.20

Synonyms

• 108524-94-3
• ilexgeninA
• (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
• DTXSID301319106
• HY-N6255
• AKOS040750438
• MS-29339
• CS-0032790
• E88590

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.78%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.27%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.41%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.88%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.49%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.92%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.10%	90.71%

Plants that contains it

• Ilex pubescens
• Quercus aliena

Cross-Links

• PubChem: 21672638
• LOTUS: LTS0198058
• wikiData: Q105273309