[10-Acetyloxy-5,17-dihydroxy-11,15-dimethyl-16-[1-[4-methyl-6-oxo-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
Internal ID | a84593a7-28dd-4473-9b29-bb9ea336736b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [10-acetyloxy-5,17-dihydroxy-11,15-dimethyl-16-[1-[4-methyl-6-oxo-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)O)COC8C(C(C(C(O8)CO)O)O)O |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)O)COC8C(C(C(C(O8)CO)O)O)O |
InChI | InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3 |
InChI Key | MAUWXIXDBHEPFC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H54O16 |
Molecular Weight | 766.80 g/mol |
Exact Mass | 766.34118563 g/mol |
Topological Polar Surface Area (TPSA) | 244.00 Ų |
XlogP | -0.50 |
There are no found synonyms. |
![2D Structure of [10-Acetyloxy-5,17-dihydroxy-11,15-dimethyl-16-[1-[4-methyl-6-oxo-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate 2D Structure of [10-Acetyloxy-5,17-dihydroxy-11,15-dimethyl-16-[1-[4-methyl-6-oxo-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1d92f0f0-86cf-11ee-acb2-69b77b096ae0.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 | 99.82% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.11% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.11% | 97.79% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.74% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
CHEMBL299 | P17252 | Protein kinase C alpha | 88.65% | 98.03% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.06% | 90.08% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.02% | 94.45% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.80% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.00% | 82.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.34% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.05% | 93.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.50% | 97.25% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.95% | 91.24% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.46% | 98.75% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.82% | 96.47% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.63% | 94.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.51% | 94.75% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.79% | 94.73% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.10% | 93.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.89% | 96.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.68% | 91.07% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
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.
Tacca chantrieri |
PubChem | 85408047 |
LOTUS | LTS0152103 |
wikiData | Q105160544 |