(1R,4S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione

Details

• Internal ID: deee67b8-83d3-4e80-be41-1384840d8216
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
• SMILES (Canonical): CC1CC(=O)C(C2C1CC(=O)C(=C2)C)C(C)C
• SMILES (Isomeric): C[C@H]1CC(=O)[C@@H]([C@H]2[C@@H]1CC(=O)C(=C2)C)C(C)C
• InChI: InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m0/s1
• InChI Key: CUTPLKRCZNTUMR-AYIJCJCZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.57%	94.80%
CHEMBL1907	P15144	Aminopeptidase N	88.13%	93.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.09%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.04%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.17%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.89%	86.00%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 154496089
• LOTUS: LTS0197294
• wikiData: Q104970493