(3S,7S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | fe764830-0112-4e99-befe-f0a7807ae0ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,7S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h15,17,19,21-26,29-31H,3,6-14,16H2,1-2,4-5H3/t19-,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1 |
| InChI Key | ASVPJZYKMFULLZ-BSNUKIIJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (3S,7S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/75b11600-85bc-11ee-9a41-ddf30aad2834.jpg "2D Structure of (3S,7S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.87% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.71% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.64% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.93% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.87% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.74% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.62% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.24% | 98.10% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 84.19% | 81.88% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.19% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.72% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.05% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.18% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.10% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.13% | 82.69% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.01% | 96.03% |
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 | 14991100 |
| LOTUS | LTS0076988 |
| wikiData | Q104918130 |