(1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
| Internal ID | 0f526476-ae81-406c-a677-9d16aca77d64 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3/t19-,20+,21+,22-,23+,24-,26-,27-,28-/m1/s1 |
| InChI Key | NKDBUQIVVQRQDP-RZHVVHHFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5b879780-8646-11ee-b2f7-9d7c2020a937.jpg "2D Structure of (1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-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 | 99.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.47% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.06% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.60% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.41% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.15% | 98.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.67% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.24% | 89.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.69% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.29% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.06% | 98.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.78% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.17% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.07% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.28% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.83% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.77% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.42% | 93.04% |
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 | 70688239 |
| LOTUS | LTS0080225 |
| wikiData | Q105180471 |