(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5,6-dimethyl-3-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | a6c88e4f-1acd-4a93-8173-214332ed0a53 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5,6-dimethyl-3-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)C(=C)CC(C)C(C)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)C(=C)C[C@H](C)C(C)C)C)C)O |
| InChI | InChI=1S/C30H50O/c1-18(2)19(3)17-20(4)21(5)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h9,18-19,21-22,24-28,31H,4,10-17H2,1-3,5-8H3/t19-,21+,22-,24+,25-,26-,27-,28-,29+,30-/m0/s1 |
| InChI Key | RIRNENIKPHEKQY-MTZHMABOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5,6-dimethyl-3-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2855ff10-87a6-11ee-8af6-d7abb7e124a7.jpg "2D Structure of (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5,6-dimethyl-3-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 | 98.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.06% | 90.17% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.91% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.30% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.49% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.43% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.37% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.56% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.50% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.85% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.83% | 91.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.10% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
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.
| Diplopterygium glaucum |
| PubChem | 162855081 |
| LOTUS | LTS0229963 |
| wikiData | Q105237086 |