[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',13'-diacetyloxy-9',10'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate
| Internal ID | d777a42a-c5b6-4e13-a954-7a42a6c569c3 |
| 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',13'-diacetyloxy-9',10'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)C=CC5=CC=CC=C5)C)O)O |
| 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\C5=CC=CC=C5)C)O)O |
| InChI | InChI=1S/C33H42O9/c1-18-23(40-19(2)34)16-22-28(41-20(3)35)29-32(6,30(38)27(37)26(18)31(22,4)5)15-14-24(33(29)17-39-33)42-25(36)13-12-21-10-8-7-9-11-21/h7-13,22-24,27-30,37-38H,14-17H2,1-6H3/b13-12-/t22-,23-,24-,27+,28+,29-,30-,32+,33+/m0/s1 |
| InChI Key | YUZMVXGVKRSZSO-IEQLLSIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O9 |
| Molecular Weight | 582.70 g/mol |
| Exact Mass | 582.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.00 |
| 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',13'-diacetyloxy-9',10'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9ecfcb60-8174-11ee-9390-5700c0de9eb8.jpg "2D Structure of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',13'-diacetyloxy-9',10'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.85% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 96.00% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.81% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.11% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.89% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 90.95% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.34% | 89.44% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.22% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.25% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.36% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.54% | 93.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.37% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.66% | 96.25% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.25% | 89.67% |
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 | 163193929 |
| LOTUS | LTS0090895 |
| wikiData | Q105365110 |