[(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
Internal ID | eaa54583-970a-46df-872e-cd71d3368545 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)COC(=O)C)O)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)COC(=O)C)O)C |
InChI | InChI=1S/C30H42O8/c1-16-13-25(38-26(34)17(16)2)28(5,35)22-9-8-21-19-14-24(33)30(36)11-6-7-23(32)27(30,4)20(19)10-12-29(21,22)15-37-18(3)31/h6-7,19-22,24-25,33,35-36H,8-15H2,1-5H3/t19-,20+,21+,22-,24-,25-,27+,28-,29-,30+/m1/s1 |
InChI Key | HMGBZXCTALYZHS-CDIHKCCFSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C30H42O8 |
Molecular Weight | 530.60 g/mol |
Exact Mass | 530.28796829 g/mol |
Topological Polar Surface Area (TPSA) | 130.00 Ų |
XlogP | 2.40 |
There are no found synonyms. |
![2D Structure of [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate 2D Structure of [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c0dc7300-875a-11ee-86af-adf0a4e65c81.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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.82% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.78% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 93.27% | 97.79% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.57% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.60% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.83% | 83.82% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.17% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.04% | 97.14% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.32% | 93.04% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.34% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 84.34% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.75% | 96.95% |
CHEMBL5028 | O14672 | ADAM10 | 82.66% | 97.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.10% | 95.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.82% | 92.62% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.74% | 96.39% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.29% | 91.07% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.18% | 90.93% |
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 coztomatl |
PubChem | 11844624 |
LOTUS | LTS0090310 |
wikiData | Q105030482 |