Methylpendolmycin
| Internal ID | 8b605e3e-09cc-4742-ad96-e0bc5158b6b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-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/C23H33N3O2/c1-7-14(3)21-22(28)25-16(13-27)11-15-12-24-20-17(23(4,5)8-2)9-10-18(19(15)20)26(21)6/h8-10,12,14,16,21,24,27H,2,7,11,13H2,1,3-6H3,(H,25,28)/t14-,16-,21-/m0/s1 |
| InChI Key | DALRIICDQKRRFF-HTZUNMPGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H33N3O2 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.25727730 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| RefChem:925809 |
| 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 9-(1,1-dimethyl-2-propenyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylpropyl)-, (2S-(2R*(R*),5R*))- |
| (10S,13S)-10-((2S)-butan-2-yl)-13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo(6.6.1.04,15)pentadeca-1,4,6,8(15)-tetraen-11-one |
| 138590-60-0 |
| CHEBI:69599 |
| CHEMBL484452 |
| SCHEMBL31094309 |
| BDBM50478561 |
| Q27137941 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9741 | 97.41% |
| Caco-2 | + | 0.6374 | 63.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3645 | 36.45% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8245 | 82.45% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6972 | 69.72% |
| P-glycoprotein inhibitior | - | 0.6018 | 60.18% |
| P-glycoprotein substrate | + | 0.6347 | 63.47% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7616 | 76.16% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6738 | 67.38% |
| CYP2C19 inhibition | - | 0.6931 | 69.31% |
| CYP2D6 inhibition | - | 0.7998 | 79.98% |
| CYP1A2 inhibition | - | 0.5923 | 59.23% |
| CYP2C8 inhibition | - | 0.6645 | 66.45% |
| CYP inhibitory promiscuity | - | 0.6540 | 65.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9903 | 99.03% |
| Skin irritation | - | 0.7730 | 77.30% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | + | 0.5036 | 50.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8034 | 80.34% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5353 | 53.53% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8708 | 87.08% |
| Acute Oral Toxicity (c) | III | 0.5576 | 55.76% |
| Estrogen receptor binding | + | 0.5609 | 56.09% |
| Androgen receptor binding | + | 0.5483 | 54.83% |
| Thyroid receptor binding | + | 0.7168 | 71.68% |
| Glucocorticoid receptor binding | + | 0.6865 | 68.65% |
| Aromatase binding | + | 0.5624 | 56.24% |
| PPAR gamma | + | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.7242 | 72.42% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9102 | 91.02% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.25% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.09% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.89% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.29% | 98.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.58% | 90.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.51% | 95.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.96% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.85% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.82% | 89.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.75% | 91.03% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.33% | 89.92% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.25% | 92.68% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.07% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.96% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.59% | 88.56% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.55% | 81.58% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.29% | 98.59% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.71% | 80.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.65% | 85.83% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.50% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.15% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.06% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.95% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.31% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.28% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44576031 |
| LOTUS | LTS0018470 |
| wikiData | Q27137941 |