((1S,2R,6R)-2-(2,6-Dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone

Details

• Internal ID: 09db4435-8674-4f15-8184-0db64876b14b
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
• InChI: InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1
• InChI Key: WTGKDESIYCVAOP-UNTHUGQZSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₈O₉
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.17333247 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 6.00

Synonyms

• 77996-04-4
• RefChem:819590
• ((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl)-(2,4-dihydroxyphenyl)methanone
• ((1S,2R,6R)-2-(2,6-Dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone
• CHEBI:7018
• CHEMBL378806
• [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
• C08928
• MulberrofuranC
• orb1682079
• SCHEMBL2790659
• DTXSID70999250
• 2-[(1R,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
• HY-N3240
• BDBM50179010
• AKOS040762072
• FS-8702
• 4CN-0560
• Methanone, ((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)-
• CS-0023698
• Q27107406
• (2,4-Dihydroxyphenyl)[1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-(6-hydroxy-1-benzofuran-2-yl)-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl]methanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	4900 nM	IC50	PMID: 16356713

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.55%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.53%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.62%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.55%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.79%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.51%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.18%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.57%	93.56%
CHEMBL217	P14416	Dopamine D2 receptor	84.86%	95.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.17%	96.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.15%	91.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.41%	85.00%

Plants that contains it

• Morus alba
• Morus indica

Cross-Links

• PubChem: 157143
• NPASS: NPC169471
• ChEMBL: CHEMBL378806
• LOTUS: LTS0002301
• wikiData: Q27107406