1-(4-hydroxy-2,2-dimethylbutyl)-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-8-oxo-4,5,6,6a,9,10,10b,11-octahydro-1H-chrysene-2-carboxylic acid
| Internal ID | 5ab86be5-6f9b-41d2-8ea4-0d3ce4ad661d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 1-(4-hydroxy-2,2-dimethylbutyl)-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-8-oxo-4,5,6,6a,9,10,10b,11-octahydro-1H-chrysene-2-carboxylic acid |
| SMILES (Canonical) | CC12CCC(=O)C(C1CCC3(C2CC=C4C3(CC=C(C4CC(C)(C)CCO)C(=O)O)C)C)(C)CO |
| SMILES (Isomeric) | CC12CCC(=O)C(C1CCC3(C2CC=C4C3(CC=C(C4CC(C)(C)CCO)C(=O)O)C)C)(C)CO |
| InChI | InChI=1S/C30H46O5/c1-26(2,15-16-31)17-20-19(25(34)35)9-13-29(5)21(20)7-8-23-27(3)12-11-24(33)28(4,18-32)22(27)10-14-30(23,29)6/h7,9,20,22-23,31-32H,8,10-18H2,1-6H3,(H,34,35) |
| InChI Key | SYZVSPCVZZJWEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.47% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.54% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.59% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.33% | 96.77% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.95% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.86% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
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.
| Hydrocotyle ranunculoides |
| PubChem | 162995668 |
| LOTUS | LTS0072271 |
| wikiData | Q105263904 |