11-Acetyloxy-10-hydroxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
| Internal ID | ca3cd5e0-7173-4494-9aa9-02d5cc50cfa3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 11-acetyloxy-10-hydroxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1CC2(C(CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)OC)C)C)C(C1O)(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2(C(CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)OC)C)C)C(C1O)(C)C)C |
| InChI | InChI=1S/C33H50O7/c1-19(34)40-22-18-30(5)23(28(2,3)25(22)35)11-12-32(7)24(30)10-9-20-21-17-29(4,26(36)37)13-15-33(21,27(38)39-8)16-14-31(20,32)6/h9,21-25,35H,10-18H2,1-8H3,(H,36,37) |
| InChI Key | PFQYLYPNDQORPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O7 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| 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 | 97.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.30% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.95% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.71% | 96.77% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.56% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.45% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.99% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.77% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.42% | 95.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.94% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.32% | 85.30% |
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.
| Phytolacca acinosa |
| PubChem | 163050354 |
| LOTUS | LTS0152532 |
| wikiData | Q105207910 |