13-nor-Opposit-4(15)-en-11-one

Details

• Internal ID: d71b3dc4-9ab8-48b2-b550-4e512fd8c033
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 1-[(3aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propan-2-one
• SMILES (Canonical): CC(=O)CC1CCC2(C1C(=C)CCC2)C
• SMILES (Isomeric): CC(=O)CC1CC[C@@]2(C1C(=C)CCC2)C
• InChI: InChI=1S/C14H22O/c1-10-5-4-7-14(3)8-6-12(13(10)14)9-11(2)15/h12-13H,1,4-9H2,2-3H3/t12?,13?,14-/m1/s1
• InChI Key: LTLLRSRCWUAIJT-JXQTWKCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.30

Synonyms

• 13-nor-Opposit-4(15)-en-11-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.53%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.92%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.40%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.38%	91.19%

Plants that contains it

• Chrysopogon zizanioides

Cross-Links

• PubChem: 91747153
• LOTUS: LTS0073944
• wikiData: Q104667180