(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-1,3,4,5,6,7-hexahydronaphthalen-2-one

Details

• Internal ID: d3975f09-3f6a-41de-8d5a-2c8b75dc32e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-1,3,4,5,6,7-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1CCC=C2C1(CC(C(=O)C2)C(=C)C)C
• SMILES (Isomeric): C[C@H]1CCC=C2[C@@]1(C[C@@H](C(=O)C2)C(=C)C)C
• InChI: InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h7,11,13H,1,5-6,8-9H2,2-4H3/t11-,13+,15+/m0/s1
• InChI Key: FIUMUGLGLVCXCX-NJZAAPMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.80

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	95.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.99%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.47%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.38%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.05%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.03%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.04%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.76%	90.00%
CHEMBL1871	P10275	Androgen Receptor	81.50%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

Plants that contains it

• Ligularia fischeri

Cross-Links

• PubChem: 101277272
• LOTUS: LTS0104480
• wikiData: Q104995885