5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

Details

• Internal ID: 29fc0e57-5a33-4e33-8459-bb9fa379501d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
• SMILES (Canonical): CC1CCC(CC2=C(C(=O)CC12)C)C(C)(C)O
• SMILES (Isomeric): CC1CCC(CC2=C(C(=O)CC12)C)C(C)(C)O
• InChI: InChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h9,11-12,17H,5-8H2,1-4H3
• InChI Key: YXZJYDYPBCUCJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20

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
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.18%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.75%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.71%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.48%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.36%	86.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.67%	93.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.28%	93.65%
CHEMBL1871	P10275	Androgen Receptor	80.29%	96.43%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.26%	90.93%

Plants that contains it

• Haplopappus foliosus

Cross-Links

• PubChem: 14610252
• LOTUS: LTS0228348
• wikiData: Q105368325