[2',10',13'-Triacetyloxy-8',12',15',15'-tetramethyl-5'-[3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
Internal ID | 5fc2f830-3e61-4211-82cd-03f6c5003253 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
IUPAC Name | [2',10',13'-triacetyloxy-8',12',15',15'-tetramethyl-5'-[3-(methylamino)-3-phenylpropanoyl]oxyspiro[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)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
SMILES (Isomeric) | 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)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
InChI | InChI=1S/C42H52N2O11/c1-23-31(51-24(2)45)19-29-35(52-25(3)46)37-41(7,17-16-32(42(37)22-50-42)54-33(48)20-30(43-8)27-13-10-9-11-14-27)38(55-39(49)28-15-12-18-44-21-28)36(53-26(4)47)34(23)40(29,5)6/h9-15,18,21,29-32,35-38,43H,16-17,19-20,22H2,1-8H3 |
InChI Key | MYTZQCJTTCFLHG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H52N2O11 |
Molecular Weight | 760.90 g/mol |
Exact Mass | 760.35711048 g/mol |
Topological Polar Surface Area (TPSA) | 169.00 Ų |
XlogP | 3.70 |
There are no found synonyms. |
![2D Structure of [2',10',13'-Triacetyloxy-8',12',15',15'-tetramethyl-5'-[3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate 2D Structure of [2',10',13'-Triacetyloxy-8',12',15',15'-tetramethyl-5'-[3-(methylamino)-3-phenylpropanoyl]oxyspiro[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/b043d600-85f9-11ee-923b-9131028b04de.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 | 98.41% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.86% | 81.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.35% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.92% | 95.17% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.25% | 94.62% |
CHEMBL5028 | O14672 | ADAM10 | 93.04% | 97.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.81% | 95.50% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.48% | 94.08% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.37% | 99.23% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 90.99% | 97.79% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.16% | 89.34% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.19% | 89.44% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.00% | 96.00% |
CHEMBL2535 | P11166 | Glucose transporter | 85.68% | 98.75% |
CHEMBL202 | P00374 | Dihydrofolate reductase | 85.55% | 89.92% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.43% | 92.62% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.42% | 98.75% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.49% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.83% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.21% | 96.67% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.49% | 97.33% |
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 | 14446213 |
LOTUS | LTS0125020 |
wikiData | Q105175189 |