2-[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid
| Internal ID | d526f75e-cab2-4503-af6d-862f15994ccc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | 2-[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19-11-13-27(5)15-16-29(7)21(25(27)20(19)2)9-10-23-28(6,17-24(32)33)22(26(3,4)18-31)12-14-30(23,29)8/h9,18-20,22-23,25H,10-17H2,1-8H3,(H,32,33)/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1 |
| InChI Key | CNGWRHCWQIHNMP-IPQOMUISSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3d5584a0-85d4-11ee-bb8c-7770c8a6fe0d.jpg "2D Structure of 2-[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.68% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.66% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.98% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.64% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.27% | 89.34% |
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.
| Gentiana lutea |
| PubChem | 10884954 |
| LOTUS | LTS0230850 |
| wikiData | Q104965756 |