4-[(3S)-3-(3,5-dihydroxyphenyl)-7-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

Details

• Internal ID: 8bc25c46-9e52-43be-8b46-ed249bdb8532
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4-[(3S)-3-(3,5-dihydroxyphenyl)-7-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=C5C(=C(C=C4)O)C(C(O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C2=C3[C@@H](C(OC3=CC(=C2)O)C4=C5C(=C(C=C4)O)[C@@H](C(O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O
• InChI: InChI=1S/C42H32O11/c43-24-5-2-20(3-6-24)1-4-21-11-30(49)19-35-36(21)37(22-12-26(45)16-27(46)13-22)41(52-35)32-9-10-33(50)39-38(23-14-28(47)17-29(48)15-23)40(53-42(32)39)31-8-7-25(44)18-34(31)51/h1-19,37-38,40-41,43-51H/b4-1+/t37-,38-,40?,41?/m0/s1
• InChI Key: SBAYNGXEDJLMOG-KSUCBRCKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₂O₁₁
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.19446183 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 7.00

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	98.78%	91.11%
CHEMBL3194	P02766	Transthyretin	96.68%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.75%	93.99%
CHEMBL242	Q92731	Estrogen receptor beta	93.45%	98.35%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.20%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.43%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.63%	89.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	90.44%	96.42%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.42%	89.67%
CHEMBL3401	O75469	Pregnane X receptor	87.42%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.38%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.01%	91.71%
CHEMBL233	P35372	Mu opioid receptor	85.24%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.45%	96.09%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	82.89%	83.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	81.36%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.74%	99.17%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.64%	97.31%
CHEMBL206	P03372	Estrogen receptor alpha	80.52%	97.64%
CHEMBL2581	P07339	Cathepsin D	80.04%	98.95%

Plants that contains it

• Gnetum hainanense

Cross-Links

• PubChem: 5317790
• LOTUS: LTS0161934
• wikiData: Q105249290