(2S)-7-hydroxy-6,8-dimethyl-2-prop-1-enyl-2,3-dihydrochromen-4-one

Details

• Internal ID: cc61c62a-cf8a-49b9-aefa-54831895ab91
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (2S)-7-hydroxy-6,8-dimethyl-2-prop-1-enyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC=CC1CC(=O)C2=C(O1)C(=C(C(=C2)C)O)C
• SMILES (Isomeric): CC=C[C@@H]1CC(=O)C2=C(O1)C(=C(C(=C2)C)O)C
• InChI: InChI=1S/C14H16O3/c1-4-5-10-7-12(15)11-6-8(2)13(16)9(3)14(11)17-10/h4-6,10,16H,7H2,1-3H3/t10-/m1/s1
• InChI Key: XSNOKHWTJXMFKL-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.70

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	95.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.39%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	83.91%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.60%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.50%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.37%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.00%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.96%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.21%	93.40%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 162999681
• LOTUS: LTS0086176
• wikiData: Q105341125