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

Details

• Internal ID: 6b382a6e-33b1-42b2-952a-4467c2e5948d
• Taxonomy: Organic acids and derivatives > Vinylogous esters
• IUPAC Name: (9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
• SMILES (Canonical): CC1CCCC2=C1C(=C)OC(=CC2=O)C(=C)C
• SMILES (Isomeric): C[C@H]1CCCC2=C1C(=C)OC(=CC2=O)C(=C)C
• InChI: InChI=1S/C15H18O2/c1-9(2)14-8-13(16)12-7-5-6-10(3)15(12)11(4)17-14/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1
• InChI Key: YGEQHWHNGOJSGT-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: 3.70

Synonyms

• (9S)-6,7,8,9-Tetrahydro-9-methyl-1-methylene-3-(1-methylvinyl)-2-benzoxepin-5(1H)-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.08%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.64%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	81.43%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.22%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.03%	93.04%

Plants that contains it

• Cineraria aspera
• Cineraria erodioides
• Cineraria parvifolia

Cross-Links

• PubChem: 90475018
• LOTUS: LTS0075218
• wikiData: Q104395119