[(1S,3S,4S,7S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
| Internal ID | 9ccc9fba-cb61-43ec-8038-185e63d9c854 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,3S,4S,7S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2C(C(=O)[C@]3([C@@H](C([C@@](C2(C)C)(CC1OC(=O)C(C(C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)[C@@]7(CO[C@H]7CC3O[C@H]8C(C(C(CO8)O)O)O)OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32?,33?,34?,35-,37?,38?,39?,40?,41?,42+,44?,48-,50+,51-,52+/m0/s1 |
| InChI Key | ZVEGOBHUZTXSFK-HNPSFSEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H59NO18 |
| Molecular Weight | 986.00 g/mol |
| Exact Mass | 985.37321403 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,7S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/15009f20-8673-11ee-af25-8945f386bbb2.jpg "2D Structure of [(1S,3S,4S,7S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.74% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.65% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 99.29% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.55% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.97% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.24% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.38% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.62% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.43% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.36% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.07% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.24% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 89.49% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.32% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.30% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.49% | 91.19% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.43% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.82% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.38% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.72% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.90% | 94.08% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.49% | 92.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.47% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.36% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.32% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.31% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.87% | 99.17% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 82.09% | 88.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.06% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.74% | 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.
| Corylus avellana |
| Taxus baccata |
| Taxus cuspidata |
| Taxus wallichiana |
| PubChem | 138107738 |
| LOTUS | LTS0182888 |
| wikiData | Q104389137 |