(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one

Details

• Internal ID: 65347dda-0fd9-48e0-9c63-984c973b726a
• Taxonomy: Organic acids and derivatives > Vinylogous esters
• IUPAC Name: (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
• SMILES (Canonical): CC1CCCC2=C1OC(=C)C(=CC2=O)C(=C)C
• SMILES (Isomeric): C[C@H]1CCCC2=C1OC(=C)C(=CC2=O)C(=C)C
• InChI: InChI=1S/C15H18O2/c1-9(2)13-8-14(16)12-7-5-6-10(3)15(12)17-11(13)4/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1
• InChI Key: LIKVZNBOYGRKRL-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50

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	95.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.62%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.17%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.79%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.36%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.34%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.68%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

• Cineraria aspera
• Cineraria grandibracteata
• Cineraria parvifolia

Cross-Links

• PubChem: 101324804
• LOTUS: LTS0023689
• wikiData: Q104395117