[(5R,6R,8R,9S,10S,13R,14S,15S,17R)-5-chloro-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
Internal ID | 92c6f093-6d40-4f94-b8a9-a0932acf9778 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [(5R,6R,8R,9S,10S,13R,14S,15S,17R)-5-chloro-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CC(C3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)Cl)O)C)O)OC(=O)C)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)Cl)O)C)O)OC(=O)C)C |
InChI | InChI=1S/C30H41ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,17,19-22,24-25,34,36H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29-,30+/m0/s1 |
InChI Key | JTYDVLMHUDHXKR-LYDDYJSBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H41ClO7 |
Molecular Weight | 549.10 g/mol |
Exact Mass | 548.2540813 g/mol |
Topological Polar Surface Area (TPSA) | 110.00 Ų |
XlogP | 3.90 |
There are no found synonyms. |
![2D Structure of [(5R,6R,8R,9S,10S,13R,14S,15S,17R)-5-chloro-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate 2D Structure of [(5R,6R,8R,9S,10S,13R,14S,15S,17R)-5-chloro-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a4fc1200-85a4-11ee-8b85-152fa8893128.jpg)
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.27% | 97.14% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.02% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.38% | 91.07% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.81% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.23% | 97.25% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.30% | 93.04% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.23% | 93.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.11% | 92.62% |
CHEMBL2581 | P07339 | Cathepsin D | 82.84% | 98.95% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.69% | 94.75% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.26% | 93.03% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.30% | 94.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.16% | 97.79% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.02% | 90.08% |
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.
Physalis minima |
PubChem | 102034179 |
LOTUS | LTS0204791 |
wikiData | Q105135075 |