Hecogenone

Details

• Internal ID: 79ffc20a-be74-4da2-b04c-e4e2f50720be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1
• InChI: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
• InChI Key: GQJDMLOYAFRRDZ-ZSZANOKASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₄
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.29265975 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.40

Synonyms

• DTXSID701318479
• (25R)-5a-Spirostane-3,12-dione
• 2137-20-4

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
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.97%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.24%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.46%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	86.23%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.74%	92.94%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.73%	85.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.67%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.74%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.61%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.57%	95.56%
CHEMBL204	P00734	Thrombin	81.05%	96.01%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.01%	89.05%
CHEMBL1902	P62942	FK506-binding protein 1A	80.03%	97.05%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 12310377
• LOTUS: LTS0060138
• wikiData: Q105015424