(-)-Pisumoside A
| Internal ID | 73ecae62-4796-4ecb-b3de-812c28a2d61d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,3,13-trihydroxy-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O21/c1-35-5-3-6-36(2,34(52)59-33-28(24(47)21(44)17(11-41)57-33)58-32-26(49)23(46)20(43)16(10-40)56-32)29(35)27(50)30(51)37-8-14(38(53,13-37)7-4-18(35)37)12-54-31-25(48)22(45)19(42)15(9-39)55-31/h14-33,39-51,53H,3-13H2,1-2H3 |
| InChI Key | KOGDNIPXKVTMKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O21 |
| Molecular Weight | 854.90 g/mol |
| Exact Mass | 854.37835898 g/mol |
| Topological Polar Surface Area (TPSA) | 356.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -5.94 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 10 |
| (-)-Pisumoside A |
| CHEBI:169782 |
| [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,3,13-trihydroxy-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8941 | 89.41% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.6736 | 67.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7034 | 70.34% |
| BSEP inhibitior | - | 0.6035 | 60.35% |
| P-glycoprotein inhibitior | + | 0.7003 | 70.03% |
| P-glycoprotein substrate | - | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.7017 | 70.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.9487 | 94.87% |
| CYP2C9 inhibition | - | 0.9128 | 91.28% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.9028 | 90.28% |
| CYP2C8 inhibition | + | 0.5181 | 51.81% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7141 | 71.41% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9094 | 90.94% |
| Skin irritation | - | 0.6853 | 68.53% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7238 | 72.38% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7601 | 76.01% |
| skin sensitisation | - | 0.9375 | 93.75% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7884 | 78.84% |
| Acute Oral Toxicity (c) | I | 0.5844 | 58.44% |
| Estrogen receptor binding | + | 0.7552 | 75.52% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | - | 0.6037 | 60.37% |
| Glucocorticoid receptor binding | - | 0.4636 | 46.36% |
| Aromatase binding | + | 0.6189 | 61.89% |
| PPAR gamma | + | 0.7040 | 70.40% |
| Honey bee toxicity | - | 0.7886 | 78.86% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8119 | 81.19% |
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 | 99.01% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.18% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.96% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.63% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.53% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.33% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.29% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.30% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.17% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.74% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.32% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.25% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.18% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85229547 |
| LOTUS | LTS0076791 |
| wikiData | Q105143797 |