Methylpendolmycin-14-O-alpha-glucoside
| Internal ID | de8b9c1f-94b9-4725-8d38-3ae93c2db592 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (10S,13S)-10-[(2S)-butan-2-yl]-9-methyl-5-(2-methylbut-3-en-2-yl)-13-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H43N3O7/c1-7-15(3)23-27(37)31-17(14-38-28-26(36)25(35)24(34)20(13-33)39-28)11-16-12-30-22-18(29(4,5)8-2)9-10-19(21(16)22)32(23)6/h8-10,12,15,17,20,23-26,28,30,33-36H,2,7,11,13-14H2,1,3-6H3,(H,31,37)/t15-,17-,20+,23-,24+,25-,26+,28-/m0/s1 |
| InChI Key | NJXBUEOOZBMGFZ-HSLJXRPUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H43N3O7 |
| Molecular Weight | 545.70 g/mol |
| Exact Mass | 545.31010072 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| CHEBI:69597 |
| Q27137939 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6732 | 67.32% |
| Caco-2 | - | 0.7925 | 79.25% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.5625 | 56.25% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7695 | 76.95% |
| P-glycoprotein inhibitior | + | 0.6391 | 63.91% |
| P-glycoprotein substrate | + | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8332 | 83.32% |
| CYP3A4 inhibition | - | 0.6762 | 67.62% |
| CYP2C9 inhibition | - | 0.7407 | 74.07% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.8681 | 86.81% |
| CYP1A2 inhibition | - | 0.6856 | 68.56% |
| CYP2C8 inhibition | + | 0.5363 | 53.63% |
| CYP inhibitory promiscuity | - | 0.6114 | 61.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5507 | 55.07% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | + | 0.5236 | 52.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7724 | 77.24% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6288 | 62.88% |
| skin sensitisation | - | 0.8550 | 85.50% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9118 | 91.18% |
| Acute Oral Toxicity (c) | III | 0.6034 | 60.34% |
| Estrogen receptor binding | + | 0.7699 | 76.99% |
| Androgen receptor binding | + | 0.5904 | 59.04% |
| Thyroid receptor binding | + | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | + | 0.6485 | 64.85% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | + | 0.6034 | 60.34% |
| Honey bee toxicity | - | 0.6773 | 67.73% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8535 | 85.35% |
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 | 98.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.79% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.01% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.66% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.44% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.34% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.52% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.32% | 90.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.47% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.07% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.28% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.75% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.70% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.64% | 96.47% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.20% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.80% | 100.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.64% | 85.83% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.51% | 93.04% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.40% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.33% | 93.65% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.03% | 97.36% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.20% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56601652 |
| LOTUS | LTS0223068 |
| wikiData | Q27137939 |