(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | f09779d5-28dd-44f6-815d-b661b0feded4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H54O9/c1-20-12-15-36(30(40)41)17-16-33(7)24(28(36)35(20,9)42)10-11-27-31(5)18-25(44-22(3)38)29(45-23(4)39)32(6,19-43-21(2)37)26(31)13-14-34(27,33)8/h10,20,25-29,42H,11-19H2,1-9H3,(H,40,41)/t20-,25-,26-,27-,28-,29-,31+,32-,33-,34-,35-,36+/m1/s1 |
| InChI Key | ABWHTWCQKZLMRU-NCLCTCKSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H54O9 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 5.50 |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.80% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.37% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.60% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.24% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.86% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.30% | 91.65% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.82% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.78% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.06% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.63% | 96.77% |
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.
| Rosa transmorrisonensis |
| PubChem | 163194977 |
| LOTUS | LTS0224207 |
| wikiData | Q104908900 |