(3S,4R,5S,9R,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol
| Internal ID | a029ecc1-43d1-4b0a-af8f-36f40f2d723d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4R,5S,9R,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4(C)O)O)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H]([C@]4(C)O)O)C)C |
| InChI | InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)22-11-12-23-21-10-13-25-28(6,17-15-26(30)29(25,7)31)24(21)14-16-27(22,23)5/h10,18,20,22-26,30-31H,3,8-9,11-17H2,1-2,4-7H3/t20-,22-,23+,24+,25+,26+,27-,28-,29-/m1/s1 |
| InChI Key | KMJSWROJGBDPMI-CPNDZXSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5S,9R,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/b04d9670-8573-11ee-a78d-f3a6e9d02f48.jpg "2D Structure of (3S,4R,5S,9R,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4-diol")
| 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 | 98.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.59% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.44% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.71% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.05% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.62% | 92.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.47% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.80% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.69% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.97% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.84% | 81.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.13% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 162902105 |
| LOTUS | LTS0089706 |
| wikiData | Q105142998 |