(9S,10R,11S,12S)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaen-2-one
| Internal ID | 2a87d26c-945b-4b2b-b568-f9dbcab08a8f |
| Taxonomy | Benzenoids > Dibenzocycloheptenes |
| IUPAC Name | (9S,10R,11S,12S)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaen-2-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C(=O)C5=C(C=C(C(=C35)C2C6=CC(=CC(=C6)O)O)O)O)C7=CC=C(C=C7)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1[C@H]2[C@@H]3[C@H](C4=C(C=C(C=C4O)O)C(=O)C5=C(C=C(C(=C35)[C@@H]2C6=CC(=CC(=C6)O)O)O)O)C7=CC=C(C=C7)O)O |
| InChI | InChI=1S/C35H26O9/c36-18-5-1-15(2-6-18)27-29(17-9-20(38)11-21(39)10-17)31-25(42)14-26(43)32-34(31)33(27)28(16-3-7-19(37)8-4-16)30-23(35(32)44)12-22(40)13-24(30)41/h1-14,27-29,33,36-43H/t27-,28+,29-,33-/m1/s1 |
| InChI Key | ZKVAIORTZTYFSI-VGBJTSDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H26O9 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (9S,10R,11S,12S)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2a781b70-82f6-11ee-aba0-1f52fb93b66e.jpg "2D Structure of (9S,10R,11S,12S)-12-(3,5-dihydroxyphenyl)-5,7,14,16-tetrahydroxy-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaen-2-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 | 96.89% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.27% | 91.49% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 94.42% | 91.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.45% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.97% | 96.38% |
| CHEMBL3194 | P02766 | Transthyretin | 87.89% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.11% | 99.15% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 86.80% | 91.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.10% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.51% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.29% | 96.12% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.12% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.42% | 97.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.24% | 96.00% |
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.
| Cotylelobium lanceolatum |
| PubChem | 102253982 |
| LOTUS | LTS0172174 |
| wikiData | Q105378760 |