[(1R,2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(dimethylamino)-3-phenylpropanoate
| Internal ID | 932f2f5a-ae42-4eee-9fc0-9e8d366abc6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(dimethylamino)-3-phenylpropanoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)O)OC(=O)C(CC4=CC=CC=C4)N(C)C)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)OC(=O)C(CC4=CC=CC=C4)N(C)C)C)O)OC(=O)C |
| InChI | InChI=1S/C33H45NO7/c1-18-24(36)17-22-28(37)26-19(2)25(41-31(39)23(34(7)8)16-21-12-10-9-11-13-21)14-15-33(26,6)30(38)29(40-20(3)35)27(18)32(22,4)5/h9-13,22-23,25-26,28-30,37-38H,2,14-17H2,1,3-8H3/t22-,23?,25-,26-,28+,29+,30-,33+/m0/s1 |
| InChI Key | BXXBKJMBBMMFCK-YQPTXOFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H45NO7 |
| Molecular Weight | 567.70 g/mol |
| Exact Mass | 567.31960277 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(dimethylamino)-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a8b9a550-8550-11ee-8066-2dbba72da43f.jpg "2D Structure of [(1R,2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(dimethylamino)-3-phenylpropanoate")
| 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 | 99.04% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.83% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.49% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.56% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.24% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 86.99% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.03% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.82% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.40% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.80% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.35% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.06% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.97% | 97.64% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.78% | 94.08% |
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 baccata |
| PubChem | 102014256 |
| LOTUS | LTS0070934 |
| wikiData | Q104910260 |