(3S,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 75633a5d-e0ea-4126-a85e-e6093ec3b577 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5)O)C)C)O)CCC(C)(C)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)O)C)O |
| InChI | InChI=1S/C30H48O6/c1-25(2,33)12-11-24-29(7,36-26(3,4)35-24)23-10-15-30(34)20-17-22(32)21-16-18(31)8-13-27(21,5)19(20)9-14-28(23,30)6/h17-19,21,23-24,31,33-34H,8-16H2,1-7H3/t18-,19-,21+,23-,24+,27+,28+,29+,30+/m0/s1 |
| InChI Key | GIDOJSDRNURPMM-QGDYWCDTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (3S,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/d13724e0-85a8-11ee-bbf0-b31d36076839.jpg "2D Structure of (3S,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 | 97.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.54% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.46% | 96.61% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.67% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.18% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.93% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.43% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.10% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.65% | 93.99% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.41% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.11% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.23% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.00% | 92.62% |
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.
| Silene brahuica |
| Silene viridiflora |
| PubChem | 70691138 |
| LOTUS | LTS0074400 |
| wikiData | Q105008887 |