8-(5-hydroxy-3-methylpent-3-enyl)-4,4,7,8-tetramethyl-4a,5,6,7-tetrahydro-3H-naphthalen-2-one

Details

• Internal ID: 294a43be-72b1-4733-a8ba-f4000b04546c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 8-(5-hydroxy-3-methylpent-3-enyl)-4,4,7,8-tetramethyl-4a,5,6,7-tetrahydro-3H-naphthalen-2-one
• SMILES (Canonical): CC1CCC2C(=CC(=O)CC2(C)C)C1(C)CCC(=CCO)C
• SMILES (Isomeric): CC1CCC2C(=CC(=O)CC2(C)C)C1(C)CCC(=CCO)C
• InChI: InChI=1S/C20H32O2/c1-14(9-11-21)8-10-20(5)15(2)6-7-17-18(20)12-16(22)13-19(17,3)4/h9,12,15,17,21H,6-8,10-11,13H2,1-5H3
• InChI Key: NSPVQWDBJCPQCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.08%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.25%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.04%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.56%	93.00%

Plants that contains it

• Baccharis polifolia

Cross-Links

• PubChem: 74191806
• LOTUS: LTS0204016
• wikiData: Q105185194