(9R)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
Internal ID | 18cf381a-4a10-476d-99b4-29dc54a41534 |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | (9R)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol |
SMILES (Canonical) | CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O |
SMILES (Isomeric) | CC1=CC2C3[C@@H](C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O |
InChI | InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24?,33?,34?/m0/s1 |
InChI Key | MJJWBJFYYRAYKU-PPQKLOTCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H26O8 |
Molecular Weight | 562.60 g/mol |
Exact Mass | 562.16276778 g/mol |
Topological Polar Surface Area (TPSA) | 133.00 Ų |
XlogP | 6.00 |
NSC-649229 |
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 | 98.63% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.56% | 95.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.60% | 90.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.68% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.16% | 99.23% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.61% | 85.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.23% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.19% | 94.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.41% | 99.15% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.16% | 89.05% |
CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 86.84% | 96.42% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.55% | 85.14% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.50% | 91.38% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.43% | 97.79% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.59% | 90.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 84.82% | 95.62% |
CHEMBL2337 | P48067 | Glycine transporter 1 | 83.31% | 95.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.15% | 95.78% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.13% | 86.33% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.89% | 85.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.37% | 100.00% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.95% | 93.99% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.51% | 86.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.50% | 92.94% |
CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.22% | 96.39% |
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.
Morus macroura |
Sorocea bonplandii |
Sorocea guilleminiana |
PubChem | 373222 |
LOTUS | LTS0089865 |
wikiData | Q105165458 |