(8S,8aR,12aS)-2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-h]chromen-4-one
| Internal ID | 7c8fc58e-6e84-4b15-9974-dfd0d3bf5597 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones |
| IUPAC Name | (8S,8aR,12aS)-2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-h]chromen-4-one |
| SMILES (Canonical) | CC1=CC2C(C(OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=C(C=C(C=C5)O)O)CC=C(C)C)C6=C(C=C(C7=C6OC(=C(C7=O)CC=C(C)C)C8=C(C=C(C=C8)O)O)O)O)C(C1)(C)C |
| SMILES (Isomeric) | CC1=C[C@H]2[C@@H]([C@H](OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=C(C=C(C=C5)O)O)CC=C(C)C)C6=C(C=C(C7=C6OC(=C(C7=O)CC=C(C)C)C8=C(C=C(C=C8)O)O)O)O)C(C1)(C)C |
| InChI | InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13,21H2,1-7H3/t31-,42+,49-/m1/s1 |
| InChI Key | YWQPZNOGOSHEGB-HTOSKIJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H48O12 |
| Molecular Weight | 840.90 g/mol |
| Exact Mass | 840.31457696 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 10.50 |
| There are no found synonyms. |
![2D Structure of (8S,8aR,12aS)-2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-h]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/b1cb0480-8596-11ee-bf4f-37caf2abd79f.jpg "2D Structure of (8S,8aR,12aS)-2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-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 | 99.71% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.94% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.96% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.86% | 91.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.28% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.93% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.67% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.14% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.65% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.16% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.14% | 97.09% |
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 mongolica |
| Pinus taeda |
| PubChem | 163043921 |
| LOTUS | LTS0103724 |
| wikiData | Q105307801 |