(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | 72ee0495-815b-4d48-8c6d-88babe880bbe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)C)C)C |
| InChI | InChI=1S/C28H42O4/c1-15-12-24(32-26(31)16(15)2)17(3)21-8-9-22-20-7-6-18-13-19(29)14-25(30)28(18,5)23(20)10-11-27(21,22)4/h6,17,19-25,29-30H,7-14H2,1-5H3/t17-,19+,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1 |
| InChI Key | WYEYIBYPWZBSJI-CMHVZSNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/324ddcb0-85db-11ee-961f-9d0ee5ba79ea.jpg "2D Structure of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.77% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.57% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.81% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.98% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.95% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.84% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.82% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.20% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.16% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.39% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.03% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.47% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.11% | 96.38% |
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.
| Eriolarynx australis |
| PubChem | 15725471 |
| LOTUS | LTS0178598 |
| wikiData | Q105322154 |