Incarvilone A

Details

• Internal ID: aa279378-a667-40dd-be28-29e5c7a6d5ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (4aR,5S)-3-[(2S)-1-hydroxypropan-2-yl]-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
• SMILES (Canonical): CC1CCC=C2C1(CC(=CC2=O)C(C)CO)C
• SMILES (Isomeric): C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@H](C)CO)C
• InChI: InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,15-/m1/s1
• InChI Key: OVQMVJMSOVOWOD-JRPNMDOOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60

Synonyms

• CHEMBL2062970

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	96.36%	97.25%
CHEMBL4072	P07858	Cathepsin B	95.82%	93.67%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.10%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.16%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.51%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.90%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	80.18%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.11%	96.77%

Plants that contains it

• Incarvillea diffusa

Cross-Links

• PubChem: 70686503
• LOTUS: LTS0126098
• wikiData: Q105200918