2-[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-2-yl]propan-2-yl benzoate
| Internal ID | 2ed14d9f-92f4-4b47-8b72-1d17262771d5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-2-yl]propan-2-yl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,26-32,43H,15-17H2,1-9H3/t26-,27-,28?,29+,30-,31-,32-,35+,36-,37-/m0/s1 |
| InChI Key | LLUHHCONWAYDHL-SMXCRQLTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H46O14 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-2-yl]propan-2-yl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a636e50-83fa-11ee-9276-7b6eb75a8437.jpg "2D Structure of 2-[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-2-yl]propan-2-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 | 97.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.68% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.35% | 94.62% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.30% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.26% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.24% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.65% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.97% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.00% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.97% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.08% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.05% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.93% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.51% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.41% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.52% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.50% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.19% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.17% | 94.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.56% | 98.75% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 82.08% | 89.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.95% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.07% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.78% | 96.47% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.58% | 89.44% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
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 | 101168101 |
| LOTUS | LTS0207239 |
| wikiData | Q105153734 |