7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one

Details

• Internal ID: 967ce18f-15ec-4d06-abad-8560c10487bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one
• SMILES (Canonical): CC1=C2CC(CCC2(C=CC1=O)C)(C(C)(C)O)O
• SMILES (Isomeric): CC1=C2CC(CCC2(C=CC1=O)C)(C(C)(C)O)O
• InChI: InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3
• InChI Key: GTXZXLMTNCLDCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	88.60%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.00%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.54%	97.25%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.50%	90.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.52%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.48%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.48%	86.33%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 85420280
• LOTUS: LTS0045796
• wikiData: Q105019639