[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
| Internal ID | beb58596-7530-4436-8f6f-d3b9900f2ea5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C35H44O12/c1-17-24(40)15-26(44-20(4)37)34(9)28(17)30(45-21(5)38)35(33(7,8)42)16-25(43-19(3)36)18(2)27(35)29(31(34)46-22(6)39)47-32(41)23-13-11-10-12-14-23/h10-14,24-26,28-31,40,42H,1,15-16H2,2-9H3/t24-,25-,26-,28-,29+,30-,31-,34+,35-/m0/s1 |
| InChI Key | JQCUSGKZTBCFPV-BEISSDHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44O12 |
| Molecular Weight | 656.70 g/mol |
| Exact Mass | 656.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/964f6b40-857b-11ee-8cf2-59593ebf40d7.jpg "2D Structure of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.59% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.70% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.75% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.77% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.56% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.39% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.28% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.28% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 84.01% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.87% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.29% | 97.25% |
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 cuspidata |
| Taxus wallichiana var. chinensis |
| PubChem | 5321678 |
| LOTUS | LTS0271842 |
| wikiData | Q105133438 |