8-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-4-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Details

• Internal ID: c0d52832-27a1-4fb9-95ef-78df576df997
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 8-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-4-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES (Canonical): C1C(C2=C(C=C(C=C2)O)OC1C3=CC=C(C=C3)O)C4=C5C(=C(C=C4O)O)C(C(C(O5)C6=CC=C(C=C6)O)O)C7=C(C=C(C8=C7OC(C(C8)O)C9=CC=C(C=C9)O)O)O
• SMILES (Isomeric): C1C(C2=C(C=C(C=C2)O)OC1C3=CC=C(C=C3)O)C4=C5C(=C(C=C4O)O)C(C(C(O5)C6=CC=C(C=C6)O)O)C7=C(C=C(C8=C7OC(C(C8)O)C9=CC=C(C=C9)O)O)O
• InChI: InChI=1S/C45H38O13/c46-23-7-1-20(2-8-23)35-17-28(27-14-13-26(49)15-36(27)56-35)37-31(51)19-33(53)39-40(41(55)43(58-45(37)39)22-5-11-25(48)12-6-22)38-32(52)18-30(50)29-16-34(54)42(57-44(29)38)21-3-9-24(47)10-4-21/h1-15,18-19,28,34-35,40-43,46-55H,16-17H2
• InChI Key: FENTTYNAYLMXDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₃₈O₁₃
• Molecular Weight: 786.80 g/mol
• Exact Mass: 786.23124126 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 5.70

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	99.05%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.91%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.53%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL2535	P11166	Glucose transporter	90.69%	98.75%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	90.50%	96.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.05%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.29%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.74%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.18%	97.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.17%	95.89%
CHEMBL236	P41143	Delta opioid receptor	84.55%	99.35%
CHEMBL2581	P07339	Cathepsin D	84.33%	98.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.78%	85.11%
CHEMBL226	P30542	Adenosine A1 receptor	81.75%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.70%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.64%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.36%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	80.33%	95.62%

Plants that contains it

• Cassia fistula

Cross-Links

• PubChem: 14015931
• LOTUS: LTS0127024
• wikiData: Q104994073