2-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 585e9a00-5b05-49fd-8ce0-2bf69ba0afa8 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 2-[4,5-dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)CO)O)C=C(C)C |
SMILES (Isomeric) | CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)CO)O)C=C(C)C |
InChI | InChI=1S/C39H62O13/c1-17(2)12-23-18(3)28-26(50-35(23)47)14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-41)49-37-34(32(45)30(43)27(15-40)51-37)52-36-33(46)31(44)29(42)19(4)48-36/h6,12,18-19,21-37,40-47H,7-11,13-16H2,1-5H3 |
InChI Key | XWXNYTAZSRQKID-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H62O13 |
Molecular Weight | 738.90 g/mol |
Exact Mass | 738.41904203 g/mol |
Topological Polar Surface Area (TPSA) | 208.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 2D Structure of 2-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3f9940b0-8565-11ee-94db-c9acae8e244e.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 | 98.93% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.73% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.43% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.68% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.67% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.34% | 94.75% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.20% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.41% | 97.36% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.70% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.95% | 92.94% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.39% | 94.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.99% | 89.05% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.07% | 97.50% |
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.
Ornithogalum candicans |
PubChem | 85404414 |
LOTUS | LTS0270441 |
wikiData | Q105343861 |