[2',10'-Diacetyloxy-5'-(3-amino-3-phenylpropanoyl)oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
| Internal ID | 3d3f65af-97f5-4285-9c49-c60e41e17a4e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [2',10'-diacetyloxy-5'-(3-amino-3-phenylpropanoyl)oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
| SMILES (Isomeric) | CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
| InChI | InChI=1S/C39H46N2O10/c1-21-28(44)17-26-32(48-22(2)42)34-38(6,15-14-29(39(34)20-47-39)50-30(45)18-27(40)24-11-8-7-9-12-24)35(51-36(46)25-13-10-16-41-19-25)33(49-23(3)43)31(21)37(26,4)5/h7-13,16,19,26-27,29,32-35H,14-15,17-18,20,40H2,1-6H3 |
| InChI Key | BGFACZKHEDDYOW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H46N2O10 |
| Molecular Weight | 702.80 g/mol |
| Exact Mass | 702.31524567 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [2',10'-Diacetyloxy-5'-(3-amino-3-phenylpropanoyl)oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7fdd88c0-8728-11ee-9bfb-5dc7e76b5be6.jpg "2D Structure of [2',10'-Diacetyloxy-5'-(3-amino-3-phenylpropanoyl)oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.35% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.86% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.52% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.20% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.18% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.82% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 90.61% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.65% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.98% | 85.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.14% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.31% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 85.15% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.08% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.07% | 96.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.90% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.87% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.34% | 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.
| Prumnopitys andina |
| PubChem | 14446219 |
| LOTUS | LTS0090250 |
| wikiData | Q104935485 |