[(1R,3R,8S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate
| Internal ID | 3af0ccc7-e66b-400a-86da-74ff7a27ea06 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,3R,8S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2C(C[C@@]3(CCC(C(=C)[C@@H]3C([C@H](C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16?,18?,22?,23?,24?,26-,27-,28?,31+/m1/s1 |
| InChI Key | FMPIEMVVEJGMCY-HPHVTGLNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O9 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,8S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/376b5d40-8633-11ee-92cd-1f77bdeda661.jpg "2D Structure of [(1R,3R,8S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.72% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.04% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.30% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.29% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.28% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.20% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.01% | 93.03% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.61% | 92.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.46% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.36% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.50% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.46% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.01% | 97.79% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.01% | 91.03% |
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 baccata |
| Taxus brevifolia |
| Taxus mairei |
| Taxus wallichiana |
| Taxus wallichiana var. chinensis |
| PubChem | 138113932 |
| LOTUS | LTS0057446 |
| wikiData | Q104399313 |