(4S,4aR)-1,6-dimethyl-4-propan-2-yl-4,4a,7,8-tetrahydro-3H-naphthalen-2-one

Details

• Internal ID: c564b04c-ee7e-4c74-ae3e-6dd71dca68aa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S,4aR)-1,6-dimethyl-4-propan-2-yl-4,4a,7,8-tetrahydro-3H-naphthalen-2-one
• SMILES (Canonical): CC1=CC2C(CC(=O)C(=C2CC1)C)C(C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](CC(=O)C(=C2CC1)C)C(C)C
• InChI: InChI=1S/C15H22O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h7,9,13-14H,5-6,8H2,1-4H3/t13-,14+/m0/s1
• InChI Key: VFACPFXGWGDKEY-UONOGXRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.90

Synonyms

• (4s,4Ar)-4,4a,7,8-tetrahydro-1,6-dimethyl-4-isopropylnaphthalen-2(3H)-one

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	93.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.35%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.52%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.41%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.32%	90.71%
CHEMBL2996	Q05655	Protein kinase C delta	82.40%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.15%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

Plants that contains it

• Artocarpus integer
• Heterotheca grandiflora

Cross-Links

• PubChem: 90475681
• LOTUS: LTS0059008
• wikiData: Q105233948