2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetic acid

Details

• Internal ID: f00843ab-e0d7-48bc-8a2f-ead210a20fa9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetic acid
• SMILES (Canonical): CC1(CCCC(C1CC(=O)O)(C)C2CCC(CC2=O)(C)C=C)C
• SMILES (Isomeric): C[C@@]1(CC[C@@H](C(=O)C1)[C@]2(CCCC([C@@H]2CC(=O)O)(C)C)C)C=C
• InChI: InChI=1S/C20H32O3/c1-6-19(4)11-8-14(15(21)13-19)20(5)10-7-9-18(2,3)16(20)12-17(22)23/h6,14,16H,1,7-13H2,2-5H3,(H,22,23)/t14-,16-,19-,20+/m0/s1
• InChI Key: CLNLHQFTXPHBNL-JKTDJZPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.54%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.17%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.18%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.49%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	82.43%	97.05%
CHEMBL340	P08684	Cytochrome P450 3A4	80.64%	91.19%

Plants that contains it

• Vellozia compacta

Cross-Links

• PubChem: 162820493
• LOTUS: LTS0143312
• wikiData: Q104963659