(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylic acid
| Internal ID | ef81a1c2-ce1d-4615-8014-3fbb2159a1bd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (1S,4aS,10aR)-1,4a-dimethyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylic acid |
| SMILES (Canonical) | CC(C)C1=CC2=C(C=C1)C3(CCC(=O)C(C3CC2)(C)C(=O)O)C |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C=C1)[C@]3(CCC(=O)[C@@]([C@@H]3CC2)(C)C(=O)O)C |
| InChI | InChI=1S/C20H26O3/c1-12(2)13-5-7-15-14(11-13)6-8-16-19(15,3)10-9-17(21)20(16,4)18(22)23/h5,7,11-12,16H,6,8-10H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1 |
| InChI Key | YOTADZGIQLXIIK-AHRSYUTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.00 |
| 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 | 97.98% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.46% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.50% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.40% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.90% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.20% | 85.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.33% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.72% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.84% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.78% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.42% | 90.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.34% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.11% | 100.00% |
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.
| Callicarpa pilosissima |
| PubChem | 163053106 |
| LOTUS | LTS0100408 |
| wikiData | Q105351500 |