3-[11,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Internal ID | 97f42f8e-e79e-426c-8625-2f3a14fe4801 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[11,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)CO)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)CO)O)O)O |
InChI | InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-22(28)20(31)11-27(2)18(6-8-29(19,27)36)15-9-21(32)37-12-15/h9,14,16-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3 |
InChI Key | ZHXZFMUKNSGMQD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H44O10 |
Molecular Weight | 552.70 g/mol |
Exact Mass | 552.29344760 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | -0.30 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.72% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.37% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.66% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.14% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.08% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.58% | 92.94% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.64% | 91.38% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 87.02% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.94% | 97.36% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.43% | 82.69% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.13% | 97.25% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.50% | 81.11% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.43% | 96.21% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.85% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.14% | 95.93% |
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.
Crossopetalum gaumeri |
Mallotus nudiflorus |
PubChem | 12310255 |
LOTUS | LTS0034391 |
wikiData | Q105376104 |