Urginin
| Internal ID | 4f2f26c8-51ed-43ba-a5ed-d1291066c4d3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-14,16H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-/m0/s1 |
| InChI Key | VZARJLMRDRMOAU-FYEZBVCASA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C42H62O17 |
| Molecular Weight | 838.90 g/mol |
| Exact Mass | 838.39870051 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | -0.80 |
| 8002-35-5 |
| 14beta-hydroxybufa-4,20,22-trienolide 3beta-O-(alpha-L-rhamnopyranosyl-((1-4)-beta-D-glucopyranosyl)-(1-3)-alpha-L-rhamnopyranoside) |
| RefChem:933851 |
| 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Urginin indica |
| CHEMBL2375662 |
| 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 | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.75% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.52% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.72% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.43% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.31% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.40% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.13% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.73% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.28% | 97.25% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.31% | 87.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.25% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.00% | 91.24% |
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.
| Drimia altissima |
| Drimia elata |
| Fusifilum depressum |
| PubChem | 202218 |
| NPASS | NPC179261 |
| ChEMBL | CHEMBL2375662 |
| LOTUS | LTS0121970 |
| wikiData | Q105299589 |