2-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid
| Internal ID | b64cbd47-59eb-4a1c-8bec-bcf8f7f2c940 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | 2-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-25(2)13-14-27(5)15-16-29(7)20(21(27)17-25)9-10-23-28(6,18-24(32)33)22(26(3,4)19-31)11-12-30(23,29)8/h9,19,21-23H,10-18H2,1-8H3,(H,32,33)/t21-,22-,23+,27+,28-,29+,30+/m0/s1 |
| InChI Key | BUXSYCWKLKUTID-CFYIDONUSA-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 | 8.00 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/84bc7480-853b-11ee-9b89-1dab62b8a882.jpg "2D Structure of 2-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.82% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.05% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.78% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.42% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.83% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.64% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.59% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.88% | 89.34% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.84% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
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 | 11026860 |
| LOTUS | LTS0059183 |
| wikiData | Q104946382 |