17-[1-[5'-[5-[5-[5-(4-Hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
| Internal ID | 16a93f42-c21d-4f0f-868c-4dec7b91ff12 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-[1-[5'-[5-[5-[5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol |
| SMILES (Canonical) | CC1C2C(CC(O1)OC(C)C3(CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)OCC7(CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC)O)OC)OC)OC)OC)OO2 |
| SMILES (Isomeric) | CC1C2C(CC(O1)OC(C)C3(CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)OCC7(CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC)O)OC)OC)OC)OC)OO2 |
| InChI | InChI=1S/C63H104O22/c1-31-54(71-14)43(65)24-49(73-31)79-55-32(2)74-51(25-44(55)67-10)80-56-33(3)75-52(26-45(56)68-11)81-57-34(4)76-53(27-46(57)69-12)82-58-36(6)83-62(29-48(58)70-13)30-72-47-28-50(77-35(5)59(47)84-85-62)78-37(7)63(66)22-19-42-40-16-15-38-23-39(64)17-20-60(38,8)41(40)18-21-61(42,63)9/h15,31-37,39-59,64-66H,16-30H2,1-14H3 |
| InChI Key | ISSHGXCMLZGKDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H104O22 |
| Molecular Weight | 1213.50 g/mol |
| Exact Mass | 1212.70192494 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of 17-[1-[5'-[5-[5-[5-(4-Hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/40f867a0-8448-11ee-a16a-251712140ad1.jpg "2D Structure of 17-[1-[5'-[5-[5-[5-(4-Hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol")
| 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 | 99.20% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.07% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 97.59% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.23% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.31% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.28% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.02% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.08% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.10% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.06% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.05% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.71% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.71% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.51% | 93.40% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.74% | 97.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.19% | 93.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.17% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.09% | 92.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.98% | 93.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.73% | 91.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.26% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.00% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.81% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.47% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.36% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
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.
| Periploca sepium |
| PubChem | 162922597 |
| LOTUS | LTS0176559 |
| wikiData | Q105119772 |