3-hydroxy-4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
| Internal ID | b3971c75-da7e-425e-b29f-d07eba39cb08 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 3-hydroxy-4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC1C(CCC2(C1CC(=O)C3=C2CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C)C)O |
| SMILES (Isomeric) | CC1C(CCC2(C1CC(=O)C3=C2CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C)C)O |
| InChI | InChI=1S/C30H48O2/c1-18(2)19(3)9-10-20(4)22-11-16-30(8)27-23(12-15-29(22,30)7)28(6)14-13-25(31)21(5)24(28)17-26(27)32/h18,20-22,24-25,31H,3,9-17H2,1-2,4-8H3 |
| InChI Key | CHJYKAZVNHSGMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/e25bb620-85d0-11ee-85a6-4f1a43e76e9f.jpg "2D Structure of 3-hydroxy-4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one")
| 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 | 98.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.70% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.79% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.48% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.76% | 97.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.62% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.50% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.06% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.32% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.81% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.35% | 93.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.88% | 89.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.76% | 98.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.62% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.45% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.26% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.26% | 82.69% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.93% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.24% | 90.08% |
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.
| Euphorbia chamaesyce |
| Euphorbia humifusa |
| PubChem | 73195924 |
| LOTUS | LTS0048375 |
| wikiData | Q104958912 |