(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
| Internal ID | 4b3b2484-bf63-44e6-9f50-035eb21e963a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one |
| SMILES (Canonical) | CC1C(C(=O)OC1C2C(C3C(O2)CC4C3(CCC5C4CCC6=CC(=O)C=CC56C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](C(=O)O[C@@H]1[C@H]2[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)C=C[C@]56C)C)C)C |
| InChI | InChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1 |
| InChI Key | JCDWJZKYFNMRNW-AHYGXKIUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O4 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/24e8b9a0-8634-11ee-a06c-fdf9e20faa5c.jpg "2D Structure of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.56% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.82% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.49% | 93.40% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.36% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.15% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.15% | 96.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.13% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.68% | 97.25% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.26% | 91.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.18% | 89.63% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.83% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.28% | 97.79% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.20% | 80.96% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.94% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.39% | 90.71% |
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 | 72703679 |
| LOTUS | LTS0126858 |
| wikiData | Q105124741 |