Protoisoeruboside B
| Internal ID | ea5727f4-094e-4687-abf5-03e7717a63c0 |
| 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)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| InChI | InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-61)82-54)85-52-44(73)40(69)36(65)30(15-59)80-52/h20-54,58-76H,5-19H2,1-4H3 |
| InChI Key | WYWLHHWQKOHXHW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C57H96O30 |
| Molecular Weight | 1261.40 g/mol |
| Exact Mass | 1260.59864164 g/mol |
| Topological Polar Surface Area (TPSA) | 486.00 Ų |
| XlogP | -4.40 |
| There are no found synonyms. |
| 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 | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.64% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.31% | 96.61% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 94.12% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.84% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.76% | 96.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.00% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.27% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.59% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.82% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.82% | 92.98% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.78% | 98.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.69% | 98.35% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.05% | 89.05% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.48% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.32% | 97.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.80% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.66% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.92% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.53% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.31% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.20% | 93.56% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.31% | 97.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.09% | 92.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.01% | 93.18% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.62% | 92.32% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.54% | 96.47% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.32% | 92.78% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.27% | 98.46% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.22% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.77% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.43% | 91.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.64% | 91.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.57% | 96.90% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.10% | 96.67% |
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 sativum |
| PubChem | 73795908 |
| LOTUS | LTS0033267 |
| wikiData | Q105322774 |