[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,12-triacetyloxy-8-benzoyloxy-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-yl] benzoate
| Internal ID | 19068a87-ea36-4855-ba41-ff2c1ac608be |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,12-triacetyloxy-8-benzoyloxy-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-40(47)34-32-38(7,33(53-36(45)26-16-12-9-13-17-26)31(51-24(4)43)30(21)37(40,5)6)28(52-35(44)25-14-10-8-11-15-25)18-29(50-23(3)42)39(32,46)20-48-34/h8-17,27-29,31-34,46-47H,18-20H2,1-7H3/t27-,28-,29-,31+,32-,33-,34-,38+,39-,40+/m0/s1 |
| InChI Key | XHAFKIWZKZKHOE-JFNIHIAOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H46O13 |
| Molecular Weight | 734.80 g/mol |
| Exact Mass | 734.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 3.40 |
| CHEMBL488534 |
![2D Structure of [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,12-triacetyloxy-8-benzoyloxy-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/79-dibenzoyltaxumairol-p.jpg "2D Structure of [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,12-triacetyloxy-8-benzoyloxy-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.70% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.63% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.28% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.17% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.19% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.15% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.96% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.91% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.31% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.06% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.49% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.98% | 87.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.52% | 85.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.40% | 89.44% |
| CHEMBL5028 | O14672 | ADAM10 | 81.19% | 97.50% |
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 sumatrana |
| PubChem | 10865491 |
| LOTUS | LTS0164317 |
| wikiData | Q105327947 |