2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
| Internal ID | aaa435d9-28c8-4218-ac27-a7e695678637 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)OC2C(C(C(CO2)O)O)O)O)O)C)O)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)OC2C(C(C(CO2)O)O)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C55H90O27/c1-20-5-10-55(73-17-20)21(2)34-30(82-55)13-25-23-12-27(59)26-11-22(6-8-53(26,3)24(23)7-9-54(25,34)4)74-50-43(70)40(67)44(33(16-58)77-50)78-52-47(45(38(65)32(15-57)76-52)79-48-41(68)35(62)28(60)18-71-48)81-51-46(39(66)37(64)31(14-56)75-51)80-49-42(69)36(63)29(61)19-72-49/h20-52,56-70H,5-19H2,1-4H3 |
| InChI Key | ZLFZZEROZCFGEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H90O27 |
| Molecular Weight | 1183.30 g/mol |
| Exact Mass | 1182.56694759 g/mol |
| Topological Polar Surface Area (TPSA) | 414.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b562a410-869f-11ee-93e8-9560ecc40728.jpg "2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-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 | 97.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.24% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.52% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.32% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.45% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.14% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.44% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.72% | 98.10% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.44% | 97.64% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.39% | 97.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.08% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.47% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.23% | 92.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.21% | 96.77% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.04% | 97.31% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.77% | 92.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.73% | 95.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.89% | 96.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.55% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.27% | 86.92% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.61% | 89.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.14% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.83% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.05% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 81.91% | 96.01% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.77% | 92.32% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.55% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.24% | 97.28% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.57% | 96.67% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.16% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.05% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 162875663 |
| LOTUS | LTS0087591 |
| wikiData | Q105378876 |