Mycalazal 16
| Internal ID | f1811920-90aa-4a41-80ab-cbf17f203b6f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-[(Z)-14-methylpentadec-3-enyl]-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | CC(C)CCCCCCCCCC=CCCC1=CC=C(N1)C=O |
| SMILES (Isomeric) | CC(C)CCCCCCCCC/C=C\CCC1=CC=C(N1)C=O |
| InChI | InChI=1S/C21H35NO/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-17-21(18-23)22-20/h9,11,16-19,22H,3-8,10,12-15H2,1-2H3/b11-9- |
| InChI Key | XJDLCJOONZIJQA-LUAWRHEFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H35NO |
| Molecular Weight | 317.50 g/mol |
| Exact Mass | 317.271864740 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| CHEMBL1080441 |
| BDBM50481880 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5807 | 58.07% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4855 | 48.55% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8741 | 87.41% |
| P-glycoprotein inhibitior | - | 0.6060 | 60.60% |
| P-glycoprotein substrate | - | 0.6520 | 65.20% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.7760 | 77.60% |
| CYP3A4 inhibition | - | 0.9520 | 95.20% |
| CYP2C9 inhibition | - | 0.7265 | 72.65% |
| CYP2C19 inhibition | - | 0.5859 | 58.59% |
| CYP2D6 inhibition | - | 0.8451 | 84.51% |
| CYP1A2 inhibition | + | 0.5231 | 52.31% |
| CYP2C8 inhibition | - | 0.8906 | 89.06% |
| CYP inhibitory promiscuity | - | 0.6943 | 69.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6759 | 67.59% |
| Eye corrosion | - | 0.9086 | 90.86% |
| Eye irritation | - | 0.6306 | 63.06% |
| Skin irritation | - | 0.5434 | 54.34% |
| Skin corrosion | - | 0.7341 | 73.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8968 | 89.68% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.6608 | 66.08% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6639 | 66.39% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7436 | 74.36% |
| Thyroid receptor binding | + | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | - | 0.5434 | 54.34% |
| Aromatase binding | - | 0.7117 | 71.17% |
| PPAR gamma | + | 0.7865 | 78.65% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8982 | 89.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.71% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.56% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.67% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.62% | 94.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.46% | 97.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.28% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.46% | 83.57% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.30% | 97.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.59% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44605146 |
| LOTUS | LTS0029051 |
| wikiData | Q105328887 |