10-Acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
| Internal ID | bd33fc7d-76bb-49aa-a2b3-c4b4f8b98268 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)OC)C)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)OC)C)C)C |
| InChI | InChI=1S/C35H52O8/c1-21(36)42-20-32(5)25-11-14-34(7)26(31(25,4)13-12-27(32)43-22(2)37)10-9-23-24-19-30(3,28(38)39)15-17-35(24,29(40)41-8)18-16-33(23,34)6/h9,24-27H,10-20H2,1-8H3,(H,38,39) |
| InChI Key | FKSHTFZYXULGLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O8 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 6.10 |
| 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 | 97.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 95.53% | 91.65% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.26% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.34% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.52% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.87% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.22% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.91% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.75% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.02% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
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 | 73810263 |
| LOTUS | LTS0152297 |
| wikiData | Q104996766 |