2-(3,6,7-Trihydroxy-chroman-4-one

Details

• Internal ID: 1e1bb25d-037d-498f-a15b-bb70e46ecbcb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols
• IUPAC Name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2C(C(=O)C3=CC(=C(C=C3O2)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=CC(=C(C=C3O2)O)O)O)O)O
• InChI: InChI=1S/C15H12O7/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)7-4-10(18)11(19)5-12(7)22-15/h1-5,14-19,21H/t14-,15+/m0/s1
• InChI Key: JIVANWVLNGMSOX-LSDHHAIUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₇
• Molecular Weight: 304.25 g/mol
• Exact Mass: 304.05830272 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 0.90

Synonyms

• MLS002607971
• BDBM50542391
• 2-(3,6,7-trihydroxy-chroman-4-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
CHEMBL1951	P21397	Monoamine oxidase A	99.19%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.05%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.65%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.82%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.61%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	80.50%	94.73%
CHEMBL3194	P02766	Transthyretin	80.39%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.12%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.01%	85.14%

Plants that contains it

• Manilkara kauki

Cross-Links

• PubChem: 54603556
• LOTUS: LTS0234088
• wikiData: Q105129367