(1S,2R,4S,6S,7R,8R,9S,10S,13R,14R,17R)-17-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-10-carbaldehyde
| Internal ID | dab3a15e-9be3-407b-a0ce-af4fd5a971d2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (1S,2R,4S,6S,7R,8R,9S,10S,13R,14R,17R)-17-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-10-carbaldehyde |
| 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)C=O)O)C=C(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H](O[C@@H]2[C@@H]1[C@@]3(CC[C@@H]4[C@@H]([C@H]3C2)CC=C5[C@@]4(CC[C@H](C5)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@@H](O7)C)O)O)O)C)C=O)O)C=C(C)C |
| InChI | InChI=1S/C39H60O13/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/h6,12,16,18-19,21-37,40,42-47H,7-11,13-15H2,1-5H3/t18-,19-,21+,22-,23-,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35-,36+,37+,38-,39-/m0/s1 |
| InChI Key | IIZDYKIQRLOPAR-MVZKBSGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60O13 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.40339196 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,6S,7R,8R,9S,10S,13R,14R,17R)-17-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/19e6d1f0-85fb-11ee-b66c-670e055597d9.jpg "2D Structure of (1S,2R,4S,6S,7R,8R,9S,10S,13R,14R,17R)-17-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-10-carbaldehyde")
| 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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.87% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.04% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.38% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.26% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.57% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.70% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.24% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.91% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.80% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.63% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.90% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.87% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 82.13% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.12% | 92.50% |
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 saundersiae |
| PubChem | 163041051 |
| LOTUS | LTS0240523 |
| wikiData | Q105113837 |