3,5'-Dihydroxy-16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one
Internal ID | 5894be69-77ff-45da-a189-a66bf403fa3e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 3,5'-dihydroxy-16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one |
SMILES (Canonical) | CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(CO2)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1=O)O |
SMILES (Isomeric) | CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(CO2)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1=O)O |
InChI | InChI=1S/C55H88O28/c1-18-12-29(60)55(83-47(18)71)19(2)30-43(82-55)36(65)31-23-7-6-21-13-22(8-10-53(21,4)24(23)9-11-54(30,31)5)75-51-45(80-50-40(69)37(66)32(61)20(3)74-50)41(70)42(28(15-57)77-51)78-52-46(81-49-39(68)34(63)26(59)17-73-49)44(35(64)27(14-56)76-52)79-48-38(67)33(62)25(58)16-72-48/h18-46,48-52,56-70H,6-17H2,1-5H3 |
InChI Key | ZLDXDSLOWPJHII-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C55H88O28 |
Molecular Weight | 1197.30 g/mol |
Exact Mass | 1196.54621215 g/mol |
Topological Polar Surface Area (TPSA) | 431.00 Ų |
XlogP | -3.60 |
There are no found synonyms. |
![2D Structure of 3,5'-Dihydroxy-16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one 2D Structure of 3,5'-Dihydroxy-16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/78cd75f0-85c3-11ee-9bfb-c9889c12ac59.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.29% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.06% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.09% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.57% | 97.25% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.93% | 91.24% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.77% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.11% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.24% | 91.49% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.62% | 96.61% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.30% | 95.93% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.28% | 90.08% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.26% | 94.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.78% | 97.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.48% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 84.72% | 98.95% |
CHEMBL1871 | P10275 | Androgen Receptor | 84.63% | 96.43% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.03% | 92.94% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.12% | 92.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.66% | 97.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.00% | 95.83% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.35% | 89.67% |
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.
Ardisia compressa |
Solanum nigrum |
PubChem | 73236877 |
LOTUS | LTS0100252 |
wikiData | Q105232796 |