2-[4-[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 176eb1f0-3944-49f2-9c29-5e439a1a0252 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC |
| InChI | InChI=1S/C57H94O29/c1-21(19-76-50-44(72)40(68)37(65)31(15-58)79-50)8-11-57(75-5)22(2)35-30(86-57)13-26-24-7-6-23-12-29(27(62)14-56(23,4)25(24)9-10-55(26,35)3)78-52-46(74)42(70)47(34(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)32(16-59)80-53)48(39(67)33(17-60)81-54)84-51-43(71)36(64)28(63)20-77-51/h6,21-22,24-54,58-74H,7-20H2,1-5H3 |
| InChI Key | BZKDZZLBNBAVJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H94O29 |
| Molecular Weight | 1243.30 g/mol |
| Exact Mass | 1242.58807696 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | -4.20 |
| There are no found synonyms. |
![2D Structure of 2-[4-[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0efcb2c0-85f0-11ee-8266-c378dd8695d4.jpg "2D Structure of 2-[4-[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.04% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.91% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.26% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.11% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.87% | 94.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.54% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.95% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.91% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.00% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.65% | 93.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.61% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.61% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.21% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.61% | 98.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.16% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.04% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.81% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.75% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.93% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.88% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.77% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.52% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.77% | 92.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.01% | 98.10% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 81.98% | 87.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.90% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.07% | 97.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.74% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.63% | 95.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.29% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
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.
| Allium karataviense |
| PubChem | 163042690 |
| LOTUS | LTS0199188 |
| wikiData | Q104950506 |