[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
Internal ID | a8774948-71b6-47e7-b6af-8ea57ceeabb0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2(CC(C3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)O)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]2(C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)O)C |
InChI | InChI=1S/C30H42O9/c1-15-12-21(39-25(34)16(15)2)17(3)29(36)14-24(38-18(4)31)30(37)20-13-23(33)28(35)10-7-8-22(32)27(28,6)19(20)9-11-26(29,30)5/h7-8,17,19-21,23-24,33,35-37H,9-14H2,1-6H3/t17-,19+,20-,21-,23-,24+,26-,27+,28+,29-,30-/m1/s1 |
InChI Key | URZHQDOZWJFQSH-SXLGBMPDSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C30H42O9 |
Molecular Weight | 546.60 g/mol |
Exact Mass | 546.28288291 g/mol |
Topological Polar Surface Area (TPSA) | 151.00 Ų |
XlogP | 1.60 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.44% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.85% | 83.82% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.97% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.30% | 94.75% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.30% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.11% | 99.23% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.40% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.49% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.29% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.03% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.95% | 91.19% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.72% | 93.56% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.96% | 93.04% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.07% | 95.71% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.01% | 95.50% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.65% | 97.79% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.62% | 96.38% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.40% | 90.08% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.10% | 91.07% |
CHEMBL2581 | P07339 | Cathepsin D | 81.83% | 98.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.80% | 97.21% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.11% | 82.69% |
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 angulata |
PubChem | 85470089 |
LOTUS | LTS0129839 |
wikiData | Q105278085 |