8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one

Details

• Internal ID: 0c85369f-14bf-4cd9-aa7e-0a33d6cdeadf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one
• SMILES (Canonical): CC1CCC(C(=O)C2C1(CCC2=C)O)C(C)C
• SMILES (Isomeric): CC1CCC(C(=O)C2C1(CCC2=C)O)C(C)C
• InChI: InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)13(15)14(12)16/h9,11-13,17H,3,5-8H2,1-2,4H3
• InChI Key: YFBDNDYPTKETGA-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: 2.60

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	97.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.33%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.92%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.07%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.75%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.25%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.99%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.76%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.97%	92.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%

Plants that contains it

• Erythrina mildbraedii
• Porella swartziana

Cross-Links

• PubChem: 162868541
• LOTUS: LTS0047286
• wikiData: Q105281550