(5S,6S)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

Details

• Internal ID: 2c90a385-11ea-4214-9262-8152ea21e35d
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5S,6S)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
• SMILES (Canonical): CC(=C)C1C(=O)C2=C(CC1(C)C=C)OC=C2
• SMILES (Isomeric): CC(=C)[C@@H]1C(=O)C2=C(C[C@@]1(C)C=C)OC=C2
• InChI: InChI=1S/C14H16O2/c1-5-14(4)8-11-10(6-7-16-11)13(15)12(14)9(2)3/h5-7,12H,1-2,8H2,3-4H3/t12-,14-/m1/s1
• InChI Key: VWMGCBJDKSYUER-TZMCWYRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.70

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	97.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.25%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.00%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.84%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.24%	100.00%

Plants that contains it

• Commiphora kataf

Cross-Links

• PubChem: 162868291
• LOTUS: LTS0185046
• wikiData: Q105298168