[(1R,2S,6S)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone

Details

• Internal ID: 3cb8b5fd-7028-4f93-9586-a2245dcb49b4
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: [(1R,2S,6S)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone
• SMILES (Canonical): CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O
• InChI: InChI=1S/C39H34O9/c1-19-12-27(24-7-6-22(40)17-29(24)42)35(38(46)26-8-9-32-25(37(26)45)10-11-39(2,3)48-32)28(13-19)36-30(43)14-21(15-31(36)44)33-16-20-4-5-23(41)18-34(20)47-33/h4-11,13-18,27-28,35,40-45H,12H2,1-3H3/t27-,28+,35-/m1/s1
• InChI Key: AHIRDLBHUBNZRI-ZXDLFBMOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₄O₉
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.22028266 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 7.30

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	99.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.90%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.34%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.77%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.09%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.20%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.71%	99.15%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.70%	85.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.55%	93.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.92%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.55%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.74%	97.09%
CHEMBL4208	P20618	Proteasome component C5	87.66%	90.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.29%	96.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.09%	89.05%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.59%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.43%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.19%	94.45%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.08%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.17%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	80.88%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.83%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.72%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	80.49%	95.62%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.15%	85.49%

Plants that contains it

• Morus mongolica
• Sorocea guilleminiana

Cross-Links

• PubChem: 154497035
• LOTUS: LTS0180613
• wikiData: Q104912257