boeravinone E

Details

• Internal ID: 4737db38-3eb0-4e95-9552-82b3a347ccd5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones
• IUPAC Name: 3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
• SMILES (Canonical): CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3O)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3O)O
• InChI: InChI=1S/C17H12O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,17-20,22H,1H3
• InChI Key: NCWLTPKGFNPAMP-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₇
• Molecular Weight: 328.27 g/mol
• Exact Mass: 328.05830272 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.00

Synonyms

• 137787-00-9
• 3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
• 3,6,9,11-Tetrahydroxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one
• boeravinoneE
• CHEMBL222274
• SCHEMBL13335931
• HY-N2948
• BDBM50321308
• AKOS032948261
• MS-24908
• CS-0023575

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
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.23%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.23%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	89.56%	98.35%
CHEMBL3194	P02766	Transthyretin	88.98%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.85%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.43%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.53%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.39%	90.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.79%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	85.21%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.49%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.64%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.58%	100.00%

Plants that contains it

• Boerhavia diffusa

Cross-Links

• PubChem: 11537197
• LOTUS: LTS0150454
• wikiData: Q105177412