Pisumsaponin I
| Internal ID | 2d0c163c-373b-4f70-80ca-299da846ec23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[[9-(2-carboxyacetyl)oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65) |
| InChI Key | UZZVCPOZXWRBFO-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C51H80O21 |
| Molecular Weight | 1029.20 g/mol |
| Exact Mass | 1028.51920956 g/mol |
| Topological Polar Surface Area (TPSA) | 338.00 Ų |
| XlogP | 2.60 |
| (+)-Pisumsaponin I |
| CHEBI:192232 |
| Soyasapogenol B + dHex + Hex + HexA + malonyl |
| 6-[[9-(2-carboxyacetyl)oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.14% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.19% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.05% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.86% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.33% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.13% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.08% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.07% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.78% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.53% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.16% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.87% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 85194431 |
| LOTUS | LTS0119253 |
| wikiData | Q105282563 |