[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-5'-[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
Internal ID | 7f6682f4-2ccf-4002-90ac-3db42858c8b1 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
IUPAC Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-5'-[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[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)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
InChI | InChI=1S/C43H54N2O11/c1-24-32(52-25(2)46)20-30-36(53-26(3)47)38-42(7,39(56-40(50)29-16-13-19-44-22-29)37(54-27(4)48)35(24)41(30,5)6)18-17-33(43(38)23-51-43)55-34(49)21-31(45(8)9)28-14-11-10-12-15-28/h10-16,19,22,30-33,36-39H,17-18,20-21,23H2,1-9H3/t30-,31+,32-,33-,36+,37+,38-,39-,42+,43+/m0/s1 |
InChI Key | WECXFEYIUJGNQW-HLVVKIHSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H54N2O11 |
Molecular Weight | 774.90 g/mol |
Exact Mass | 774.37276054 g/mol |
Topological Polar Surface Area (TPSA) | 160.00 Ų |
XlogP | 4.20 |
There are no found synonyms. |
![2D Structure of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-5'-[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate 2D Structure of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-5'-[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[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/f3ccee00-85cc-11ee-8895-e7e85757a323.jpg)
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 | 97.85% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.91% | 94.62% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.74% | 81.11% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.72% | 94.08% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 93.17% | 89.44% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.46% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 91.29% | 97.50% |
CHEMBL202 | P00374 | Dihydrofolate reductase | 89.11% | 89.92% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.33% | 95.17% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.31% | 95.50% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.15% | 92.97% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.15% | 97.79% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.85% | 96.67% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.81% | 96.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.58% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
CHEMBL2535 | P11166 | Glucose transporter | 84.85% | 98.75% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.74% | 98.75% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.55% | 93.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.46% | 97.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.44% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.43% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.82% | 95.89% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.78% | 96.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.95% | 92.98% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.82% | 89.34% |
CHEMBL204 | P00734 | Thrombin | 80.36% | 96.01% |
CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.10% | 95.71% |
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 | 162941728 |
LOTUS | LTS0215455 |
wikiData | Q105302904 |