(3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-3-[(3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-8,8-dimethyl-4-oxo-2H-pyrano[2,3-h]chromen-3-yl]-5-hydroxy-8,8-dimethyl-2H-pyrano[2,3-h]chromen-4-one
| Internal ID | e1c1c5e1-8127-4c39-afea-2aefe2401657 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 8-prenylated isoflavanones |
| IUPAC Name | (3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-3-[(3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-8,8-dimethyl-4-oxo-2H-pyrano[2,3-h]chromen-3-yl]-5-hydroxy-8,8-dimethyl-2H-pyrano[2,3-h]chromen-4-one |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=C(C3=C2OCC(C3=O)(C4=CC(=C(C(=C4)O)OC)O)C5(COC6=C(C5=O)C(=CC7=C6C=CC(O7)(C)C)O)C8=CC(=C(C(=C8)O)OC)O)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=C(C3=C2OC[C@@](C3=O)(C4=CC(=C(C(=C4)O)OC)O)[C@@]5(COC6=C(C5=O)C(=CC7=C6C=CC(O7)(C)C)O)C8=CC(=C(C(=C8)O)OC)O)O)C |
| InChI | InChI=1S/C42H38O14/c1-39(2)9-7-21-29(55-39)15-23(43)31-33(21)53-17-41(37(31)49,19-11-25(45)35(51-5)26(46)12-19)42(20-13-27(47)36(52-6)28(48)14-20)18-54-34-22-8-10-40(3,4)56-30(22)16-24(44)32(34)38(42)50/h7-16,43-48H,17-18H2,1-6H3/t41-,42-/m0/s1 |
| InChI Key | WUIREJPRBXPTDZ-COCZKOEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H38O14 |
| Molecular Weight | 766.70 g/mol |
| Exact Mass | 766.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-3-[(3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-8,8-dimethyl-4-oxo-2H-pyrano[2,3-h]chromen-3-yl]-5-hydroxy-8,8-dimethyl-2H-pyrano[2,3-h]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/16135a60-86e4-11ee-942b-1ff67f9fed0e.jpg "2D Structure of (3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-3-[(3R)-3-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-8,8-dimethyl-4-oxo-2H-pyrano[2,3-h]chromen-3-yl]-5-hydroxy-8,8-dimethyl-2H-pyrano[2,3-h]chromen-4-one")
| 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 | 99.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.64% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.47% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.21% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.07% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.76% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.67% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.42% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.68% | 91.07% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.14% | 82.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.88% | 99.15% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.29% | 95.71% |
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.
| Tadehagi triquetrum |
| PubChem | 102216289 |
| LOTUS | LTS0076496 |
| wikiData | Q105313077 |