5-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-4,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
| Internal ID | 4d8aff3c-65e2-4d3a-b0cc-05dcf6806f0b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 5-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-4,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one |
| SMILES (Canonical) | CC1C(OC2(CC3C(CC(C4(C3(C(=O)C=CC4)C)Cl)O)C5C2(C1(CC5)O)C)O)C6C(=C(C(=O)O6)C)C |
| SMILES (Isomeric) | CC1C(OC2(CC3C(CC(C4(C3(C(=O)C=CC4)C)Cl)O)C5C2(C1(CC5)O)C)O)C6C(=C(C(=O)O6)C)C |
| InChI | InChI=1S/C28H37ClO7/c1-13-14(2)23(32)35-21(13)22-15(3)27(33)10-8-17-16-11-20(31)26(29)9-6-7-19(30)24(26,4)18(16)12-28(34,36-22)25(17,27)5/h6-7,15-18,20-22,31,33-34H,8-12H2,1-5H3 |
| InChI Key | KVARFGUYTQKWNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37ClO7 |
| Molecular Weight | 521.00 g/mol |
| Exact Mass | 520.2227812 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 5-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-4,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/09d22b00-85a6-11ee-bbed-5f1d3d762bae.jpg "2D Structure of 5-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-4,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.99% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.32% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.86% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.74% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.57% | 86.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.12% | 90.17% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 84.27% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.77% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.61% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.46% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.56% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.83% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.64% | 95.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
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.
| Jaborosa caulescens |
| PubChem | 73307010 |
| LOTUS | LTS0078352 |
| wikiData | Q105146439 |