2-[17-Hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
| Internal ID | a1b58410-614c-4fb1-801a-2359aadda805 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[17-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one |
| SMILES (Canonical) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(CO6)O)O)O)O |
| SMILES (Isomeric) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(CO6)O)O)O)O |
| InChI | InChI=1S/C38H62O13/c1-18(2)6-9-25(40)19(3)38(47)28(51-34-32(45)29(42)26(41)17-48-34)15-24-22-8-7-20-14-21(10-12-36(20,4)23(22)11-13-37(24,38)5)49-35-33(46)31(44)30(43)27(16-39)50-35/h7,18-19,21-24,26-35,39,41-47H,6,8-17H2,1-5H3 |
| InChI Key | NQDDCCOUDFVXKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O13 |
| Molecular Weight | 726.90 g/mol |
| Exact Mass | 726.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 2-[17-Hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1a4181f0-865b-11ee-a8b5-dfcee806b374.jpg "2D Structure of 2-[17-Hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.79% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.64% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.39% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.82% | 91.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.60% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.75% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.89% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.83% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.55% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.22% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.73% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.44% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.62% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.37% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.18% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.64% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.40% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.25% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.39% | 82.50% |
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 |
| Ornithogalum thyrsoides |
| PubChem | 77915996 |
| LOTUS | LTS0128911 |
| wikiData | Q105183714 |