5-[6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | 97702c37-862d-4231-80e3-0d8c295515a1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 5-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)OC(=O)CC(C)(CC(=O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)OC(=O)CC(C)(CC(=O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C56H88O27/c1-22-8-11-56(74-20-22)23(2)37-30(83-56)13-27-25-7-6-24-12-29(28(60)14-55(24,5)26(25)9-10-54(27,37)4)76-50-45(71)42(68)46(33(19-59)79-50)80-52-48(82-51-44(70)41(67)38(64)31(17-57)77-51)47(40(66)32(18-58)78-52)81-49-43(69)39(65)34(21-73-49)75-36(63)16-53(3,72)15-35(61)62/h6,22-23,25-34,37-52,57-60,64-72H,7-21H2,1-5H3,(H,61,62) |
| InChI Key | SSJGDBRFIOCMDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H88O27 |
| Molecular Weight | 1193.30 g/mol |
| Exact Mass | 1192.55129753 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of 5-[6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/597566e0-868d-11ee-8d72-d762d67c3a7b.jpg "2D Structure of 5-[6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid")
| 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 | 98.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.28% | 92.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.66% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.07% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.20% | 95.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.14% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.71% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.27% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.10% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.86% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.19% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.09% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.57% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.51% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.15% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.90% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.85% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 86.24% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.84% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.36% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.45% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.38% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.37% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.32% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.77% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.53% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.81% | 94.23% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.95% | 97.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.39% | 94.62% |
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.
| Allium karataviense |
| PubChem | 163010738 |
| LOTUS | LTS0231201 |
| wikiData | Q105259723 |