(3R,6S)-6-[(1S)-1-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
| Internal ID | 6a466442-0247-451f-948f-52d19ad2a23c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (3R,6S)-6-[(1S)-1-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one |
| SMILES (Canonical) | CC1CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-25,31H,8-17H2,1-7H3/t18-,19+,20-,23+,24+,25-,28-,29-,30+/m1/s1 |
| InChI Key | RAVLYMWHELNCTR-APSBUADISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of (3R,6S)-6-[(1S)-1-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/dee88fc0-875e-11ee-9e23-276fb1580976.jpg "2D Structure of (3R,6S)-6-[(1S)-1-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.08% | 92.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.69% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.40% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.59% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.54% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.54% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.37% | 90.08% |
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.
| Artabotrys hexapetalus |
| PubChem | 102081034 |
| LOTUS | LTS0079139 |
| wikiData | Q105232896 |