(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol

Details

• Internal ID: 81f49936-1be8-4884-bdd4-e298af25e389
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C4C(=C3)C(C(O4)C5=CC(=C(C=C5)O)OC)C6=CC(=CC(=C6)O)O)CO)C7=C2C(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@H]2[C@@H](/C(=C\C3=CC(=C4C(=C3)[C@H]([C@@H](O4)C5=CC(=C(C=C5)O)OC)C6=CC(=CC(=C6)O)O)CO)/C7=C2C(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O
• InChI: InChI=1S/C45H38O12/c1-55-38-14-22(3-5-35(38)52)42-40(24-10-27(47)16-28(48)11-24)32(33-18-31(51)19-37(54)43(33)42)8-21-7-26(20-46)44-34(9-21)41(25-12-29(49)17-30(50)13-25)45(57-44)23-4-6-36(53)39(15-23)56-2/h3-19,40-42,45-54H,20H2,1-2H3/b32-8-/t40-,41-,42+,45+/m1/s1
• InChI Key: IWIOYZKMJADYEA-FYCYYSSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₃₈O₁₂
• Molecular Weight: 770.80 g/mol
• Exact Mass: 770.23632664 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 6.20

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	99.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.53%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.57%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.23%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.12%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.86%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.28%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.22%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.71%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.40%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	89.35%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.04%	89.62%
CHEMBL4208	P20618	Proteasome component C5	88.95%	90.00%
CHEMBL3194	P02766	Transthyretin	88.77%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.07%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.65%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.52%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.15%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL3438	Q05513	Protein kinase C zeta	81.62%	88.48%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.59%	85.49%

Plants that contains it

• Gnetum hainanense

Cross-Links

• PubChem: 163185575
• LOTUS: LTS0182955
• wikiData: Q105121660