CID 46912659
| Internal ID | 1aaa152a-b102-471c-ac16-14a937da509c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | (6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl) benzoate |
| SMILES (Canonical) | CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)C)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8 |
| SMILES (Isomeric) | CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)C)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8 |
| InChI | InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3 |
| InChI Key | XVFFINDRMYVYJL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H34O9 |
| Molecular Weight | 586.60 g/mol |
| Exact Mass | 586.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.20 |
| 1236874-00-2 |
| (6,7-Dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl) benzoate |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.66% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.09% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.67% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.96% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.51% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.93% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.77% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.54% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.38% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.41% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.24% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.81% | 97.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.76% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
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.
| Trigonostemon xyphophylloides |
| PubChem | 46912659 |
| LOTUS | LTS0065535 |
| wikiData | Q105342840 |