(2S,4aS,5S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-3-[(E,2R,5S)-5-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2-methylcyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
| Internal ID | 55bba3c5-291d-4e33-9276-adcf5cce0dc3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2S,4aS,5S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-3-[(E,2R,5S)-5-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2-methylcyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one |
| SMILES (Canonical) | CC1C2CCC(C(=O)C2(CCC1O)C)C3CCC(C3(C)CCO)C(C)C=C(C)C(C)(C(C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@H](C(=O)[C@]2(CC[C@@H]1O)C)[C@@H]3CC[C@@H]([C@@]3(C)CCO)[C@H](C)/C=C(\C)/[C@](C)(C(C)C)O |
| InChI | InChI=1S/C30H52O4/c1-18(2)30(8,34)20(4)17-19(3)23-11-12-25(28(23,6)15-16-31)22-9-10-24-21(5)26(32)13-14-29(24,7)27(22)33/h17-19,21-26,31-32,34H,9-16H2,1-8H3/b20-17+/t19-,21+,22+,23-,24+,25+,26+,28-,29+,30+/m1/s1 |
| InChI Key | QFYJBHLDHKAXSF-NDBRQSFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (2S,4aS,5S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-3-[(E,2R,5S)-5-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2-methylcyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b9843e60-853b-11ee-8a31-a9d08a26cfdd.jpg "2D Structure of (2S,4aS,5S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-3-[(E,2R,5S)-5-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2-methylcyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.34% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.85% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.64% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.13% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.58% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.40% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.07% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.93% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.64% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.25% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.79% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.66% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.39% | 96.77% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.12% | 99.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.89% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.62% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.53% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.87% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.33% | 97.29% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.04% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.01% | 98.46% |
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.
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| There are no matching plants. |
| PubChem | 163049611 |
| LOTUS | LTS0126171 |
| wikiData | Q105219849 |