[(2R,3R,4S,5S,7S,9R,12S,14S)-2,3,14-triacetyloxy-7,12-dihydroxy-4,15,16,16-tetramethyl-8-methylidene-5-tricyclo[10.3.1.04,9]hexadec-1(15)-enyl] acetate
| Internal ID | a2c40bae-122a-494e-9c6c-012f9d80d4d9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R,4S,5S,7S,9R,12S,14S)-2,3,14-triacetyloxy-7,12-dihydroxy-4,15,16,16-tetramethyl-8-methylidene-5-tricyclo[10.3.1.04,9]hexadec-1(15)-enyl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CCC(C2(C)C)(CC1OC(=O)C)O)C(=C)C(CC3OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@]3([C@H](CC[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C29H42O10/c1-14-20-10-11-29(35)13-22(36-16(3)30)15(2)24(27(29,7)8)25(38-18(5)32)26(39-19(6)33)28(20,9)23(12-21(14)34)37-17(4)31/h20-23,25-26,34-35H,1,10-13H2,2-9H3/t20-,21+,22+,23+,25-,26+,28+,29+/m1/s1 |
| InChI Key | UEOCYODYYIGMEL-CFZFHPGQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O10 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,7S,9R,12S,14S)-2,3,14-triacetyloxy-7,12-dihydroxy-4,15,16,16-tetramethyl-8-methylidene-5-tricyclo[10.3.1.04,9]hexadec-1(15)-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/958ad6e0-85f5-11ee-a745-c382d0b1467c.jpg "2D Structure of [(2R,3R,4S,5S,7S,9R,12S,14S)-2,3,14-triacetyloxy-7,12-dihydroxy-4,15,16,16-tetramethyl-8-methylidene-5-tricyclo[10.3.1.04,9]hexadec-1(15)-enyl] acetate")
| 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 | 97.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.87% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.65% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.33% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.67% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.39% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.85% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.63% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.71% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.63% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.20% | 93.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.16% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
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 wallichiana |
| PubChem | 44410611 |
| LOTUS | LTS0135175 |
| wikiData | Q105271028 |