[(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]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone
Internal ID | f0cbcacb-b0df-4215-b5b4-83463f2c79fc |
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]-(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-/m0/s1 |
InChI Key | AHIRDLBHUBNZRI-UFEHBCDASA-N |
Popularity | 0 references in papers |
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 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Sorocea guilleminiana |
PubChem | 102375661 |
LOTUS | LTS0258731 |
wikiData | Q104912255 |