CID 44179501
| Internal ID | 1bdd82fe-2727-4283-8427-6dbdc8e08358 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(=O)C6(C)C)C)C)C)C)OC1=O |
| SMILES (Isomeric) | C[C@@H]1C[C@@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C)C)OC1=O |
| InChI | InChI=1S/C30H44O4/c1-18-16-29(33-24(18)32)17-19(2)30(34-29)15-14-27(6)21-8-9-22-25(3,4)23(31)11-12-26(22,5)20(21)10-13-28(27,30)7/h18-19,22H,8-17H2,1-7H3/t18-,19-,22+,26-,27+,28+,29-,30+/m1/s1 |
| InChI Key | BQTXBPMCEMDQEK-BZHYFQBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.63% | 92.51% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.34% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.49% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.46% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.61% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.19% | 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.
| Abies chensiensis |
| PubChem | 44179501 |
| LOTUS | LTS0220372 |
| wikiData | Q104944565 |