[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-[(E)-3-phenylprop-2-enoyl]oxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
| Internal ID | 872a9051-f1ea-4f21-954f-cd4d27e5bf4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-[(E)-3-phenylprop-2-enoyl]oxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C=CC4=CC=CC=C4)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)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)C[C@@H]1OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C44H50O10/c1-26-34(53-36(48)21-19-31-15-11-9-12-16-31)23-24-44(8)39(26)40(50-28(3)45)33-25-35(54-37(49)22-20-32-17-13-10-14-18-32)27(2)38(43(33,6)7)41(51-29(4)46)42(44)52-30(5)47/h9-22,33-35,39-42H,1,23-25H2,2-8H3/b21-19+,22-20+/t33-,34-,35-,39-,40+,41+,42-,44+/m0/s1 |
| InChI Key | NEONKXWOPFGSRC-JKLVBJNOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H50O10 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.34039779 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-[(E)-3-phenylprop-2-enoyl]oxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/87485280-862e-11ee-b7bd-a5bfaad29fc0.jpg "2D Structure of [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-[(E)-3-phenylprop-2-enoyl]oxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.35% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.62% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.34% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.30% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.47% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 90.48% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.49% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.23% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.24% | 91.19% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.56% | 96.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.85% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.49% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.12% | 92.51% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
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 cuspidata |
| PubChem | 44566209 |
| LOTUS | LTS0083848 |
| wikiData | Q105178084 |