Ochrocarpin A

Details

• Internal ID: 241a7f2e-a7ba-416d-a1fb-858a455c2ea5
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones
• IUPAC Name: 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-4-phenylfuro[2,3-h]chromen-2-one
• InChI: InChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3/t13-/m0/s1
• InChI Key: LPGFEBXRFJLODR-ZDUSSCGKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.15728848 g/mol
• Topological Polar Surface Area (TPSA): 97.00 Ų
• XlogP: 4.50

Synonyms

• CHEBI:66811
• 5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-furo[2',3':5,6]benzo[1,2-b]pyran-2-one
• 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-4-phenyl-2H-furo[2,3-h]chromen-2-one
• CHEMBL517870
• Q27135444

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
CHEMBL2581	P07339	Cathepsin D	99.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.17%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.41%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.43%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.23%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.46%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.38%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.72%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.01%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.45%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.21%	93.56%

Plants that contains it

• Mammea punctata

Cross-Links

• PubChem: 44559918
• LOTUS: LTS0201712
• wikiData: Q27135444