[2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
| Internal ID | 9f91e4c0-8d1c-4411-8c21-af81bf7749a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [2,16-diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C5=CC=CC=C5)C)O)O |
| SMILES (Isomeric) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C5=CC=CC=C5)C)O)O |
| InChI | InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(35)25(36)29(6)20(41-27(37)18-10-8-7-9-11-18)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3 |
| InChI Key | OGAJKHIMOFQOPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O11 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/abd8ada0-85be-11ee-9ab5-415b93149430.jpg "2D Structure of [2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.90% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.00% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.30% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.49% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.22% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 89.68% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.09% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.27% | 87.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.14% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.53% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.14% | 83.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.36% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.51% | 99.17% |
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.
| Taxus mairei |
| PubChem | 73810817 |
| LOTUS | LTS0058711 |
| wikiData | Q105191495 |