(3R,5R)-5-[(2R)-2-[(3R,5R,10S,13S,14S,17S)-3,17-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one
| Internal ID | 93b9d954-418a-4024-856d-3850bca7db10 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (3R,5R)-5-[(2R)-2-[(3R,5R,10S,13S,14S,17S)-3,17-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one |
| SMILES (Canonical) | CC1CC(OC1=O)CC(C)C2(CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H](OC1=O)C[C@@H](C)[C@]2(CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)O |
| InChI | InChI=1S/C30H48O4/c1-18-16-20(34-25(18)32)17-19(2)30(33)15-14-28(6)22-8-9-23-26(3,4)24(31)11-12-27(23,5)21(22)10-13-29(28,30)7/h18-20,23-24,31,33H,8-17H2,1-7H3/t18-,19-,20+,23+,24-,27-,28+,29+,30+/m1/s1 |
| InChI Key | IQWUFDBPSLWCGM-LMJVMJIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (3R,5R)-5-[(2R)-2-[(3R,5R,10S,13S,14S,17S)-3,17-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/999ad940-82fe-11ee-b3da-0da07e8db031.jpg "2D Structure of (3R,5R)-5-[(2R)-2-[(3R,5R,10S,13S,14S,17S)-3,17-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.74% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.85% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.05% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.60% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.84% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.23% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.78% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.37% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.32% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.11% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.59% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.30% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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.
| Abies chensiensis |
| PubChem | 44179578 |
| LOTUS | LTS0198220 |
| wikiData | Q105118659 |