3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalen-2-one

Details

• Internal ID: ba78c765-7b59-458a-927c-44e20864014f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalen-2-one
• SMILES (Canonical): CC1CC=C(C2C1CC(=O)C(=C2)C)C(=C)C
• SMILES (Isomeric): CC1CC=C(C2C1CC(=O)C(=C2)C)C(=C)C
• InChI: InChI=1S/C15H20O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h6-7,10,13-14H,1,5,8H2,2-4H3
• InChI Key: QVTBIFDNDSHCEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.60

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
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.44%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.93%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.93%	86.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.14%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.21%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	80.08%	94.75%

Plants that contains it

• Smallanthus uvedalia

Cross-Links

• PubChem: 14108874
• LOTUS: LTS0213904
• wikiData: Q105228898