7,2'-Didesacetoxyaustrospicatine
| Internal ID | da57f8f4-9fe3-4acc-a348-6b3d012bb485 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C37H51NO8/c1-21-28-18-27-19-31(43-23(3)39)22(2)33(36(27,6)7)34(44-24(4)40)35(45-25(5)41)37(28,8)17-16-30(21)46-32(42)20-29(38(9)10)26-14-12-11-13-15-26/h11-15,27-31,34-35H,1,16-20H2,2-10H3/t27-,28-,29-,30+,31+,34-,35+,37-/m1/s1 |
| InChI Key | CBAKLDDYQIIIJT-DDQXOTRXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H51NO8 |
| Molecular Weight | 637.80 g/mol |
| Exact Mass | 637.36146759 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.70 |
| 7,2'-didesacetoxyaustrospicatine |
| 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 | 98.74% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 98.48% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.96% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.56% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.40% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 88.87% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.44% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.94% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.91% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.68% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.93% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.22% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.82% | 97.79% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.54% | 94.97% |
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 |
| Taxus wallichiana var. chinensis |
| PubChem | 44566206 |
| LOTUS | LTS0222849 |
| wikiData | Q104952141 |