(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,8S,9S,10R,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Internal ID | d0843c82-a7cf-48d2-a9cf-97021b8f1e6f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,8S,9S,10R,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC(C1C(CC2C1(CCC3C2CC=C4C3(C(CC(C4)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)C(CC=C(C)C)O |
SMILES (Isomeric) | C[C@@H]([C@H]1[C@H](C[C@@H]2C1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](C[C@@H](C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CC=C(C)C)O |
InChI | InChI=1S/C45H74O19/c1-18(2)6-9-25(49)19(3)31-26(60-42-39(57)36(54)33(51)28(16-47)62-42)14-24-22-8-7-20-12-21(48)13-30(45(20,5)23(22)10-11-44(24,31)4)64-43-40(58)37(55)34(52)29(63-43)17-59-41-38(56)35(53)32(50)27(15-46)61-41/h6-7,19,21-43,46-58H,8-17H2,1-5H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44?,45+/m1/s1 |
InChI Key | RZIHFXGUEYZOLD-XIVDTOQUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H74O19 |
Molecular Weight | 919.10 g/mol |
Exact Mass | 918.48243013 g/mol |
Topological Polar Surface Area (TPSA) | 318.00 Ų |
XlogP | -0.70 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,8S,9S,10R,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,8S,9S,10R,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7816a2c0-85b9-11ee-b10f-019110e4c4b2.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 | 98.11% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.99% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.05% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.81% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.12% | 90.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.65% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.72% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.95% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.67% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.78% | 89.05% |
CHEMBL1871 | P10275 | Androgen Receptor | 84.29% | 96.43% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 83.49% | 97.25% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.87% | 93.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.72% | 96.00% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.37% | 99.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.12% | 97.14% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
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 | 163191870 |
LOTUS | LTS0145976 |
wikiData | Q105248406 |