(3S,3aS,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one

Details

• Internal ID: ad926935-9982-4b94-9bbf-dd94285ecffa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,3aS,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
• SMILES (Canonical): CCC1C2C(CCC(=C)C2CC1=O)C(C)C
• SMILES (Isomeric): CC[C@H]1[C@H]2[C@@H](CCC(=C)[C@@H]2CC1=O)C(C)C
• InChI: InChI=1S/C15H24O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h9,11-13,15H,4-8H2,1-3H3/t11-,12+,13+,15+/m1/s1
• InChI Key: FEVSDGLWKNZTPF-OSFYFWSMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.60

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.52%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.45%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.67%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.34%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.28%	96.47%
CHEMBL1871	P10275	Androgen Receptor	82.54%	96.43%
CHEMBL299	P17252	Protein kinase C alpha	81.30%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.16%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.90%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14543716
• LOTUS: LTS0088384
• wikiData: Q104994226