pestalotin 4'-O-methyl-beta-mannopyranoside
| Internal ID | 2a627409-4512-4ad9-b285-4c1278ef2a1b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3/t11-,12-,13+,15+,16-,17+,18+/m0/s1 |
| InChI Key | GFAFERGPIWWHDJ-CYGVFTLASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O9 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.14 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6637 | 66.37% |
| Caco-2 | - | 0.6191 | 61.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8119 | 81.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.8852 | 88.52% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7379 | 73.79% |
| P-glycoprotein inhibitior | - | 0.6721 | 67.21% |
| P-glycoprotein substrate | - | 0.5908 | 59.08% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.7725 | 77.25% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.7409 | 74.09% |
| CYP2D6 inhibition | - | 0.9165 | 91.65% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | - | 0.8341 | 83.41% |
| CYP inhibitory promiscuity | - | 0.8737 | 87.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7216 | 72.16% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9663 | 96.63% |
| Skin irritation | - | 0.7294 | 72.94% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5240 | 52.40% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5858 | 58.58% |
| skin sensitisation | - | 0.8900 | 89.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4821 | 48.21% |
| Acute Oral Toxicity (c) | III | 0.6169 | 61.69% |
| Estrogen receptor binding | + | 0.6541 | 65.41% |
| Androgen receptor binding | + | 0.5355 | 53.55% |
| Thyroid receptor binding | + | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.5727 | 57.27% |
| Aromatase binding | - | 0.5180 | 51.80% |
| PPAR gamma | + | 0.5319 | 53.19% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6252 | 62.52% |
| Fish aquatic toxicity | + | 0.9253 | 92.53% |
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 | 96.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.78% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.57% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.40% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.11% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.68% | 85.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.34% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.29% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.19% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.08% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.94% | 91.81% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.65% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.23% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.16% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.27% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.72% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.47% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132552090 |
| LOTUS | LTS0255498 |
| wikiData | Q105007453 |