3-(1,4a,4b,6a,9,9-Hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,5,6,7,10,10a,12,12a-decahydrochrysen-1-yl)propanoic acid
| Internal ID | 104fd942-4ff9-4204-a5fb-f7e925190ac4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids |
| IUPAC Name | 3-(1,4a,4b,6a,9,9-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,5,6,7,10,10a,12,12a-decahydrochrysen-1-yl)propanoic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CC=C3C2(CCC4(C3CC(C(=O)C4)(C)C)C)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CC=C3C2(CCC4(C3CC(C(=O)C4)(C)C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-19(2)20-11-14-30(8)23(28(20,6)13-12-25(32)33)10-9-21-22-17-26(3,4)24(31)18-27(22,5)15-16-29(21,30)7/h9,20,22-23H,1,10-18H2,2-8H3,(H,32,33) |
| InChI Key | AJTKLOJWUYFRGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.40 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.30% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.60% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.43% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.65% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.58% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.21% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.72% | 92.26% |
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.
| Pachylobus normandii |
| PubChem | 163059088 |
| LOTUS | LTS0132616 |
| wikiData | Q104913387 |