Mycalazal 17
| Internal ID | 4c8012d6-9526-4d3d-ae60-c9e8f48a819b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | CC(C)CCCCCC=CCCCCCCC1=CC=C(N1)C=O |
| SMILES (Isomeric) | CC(C)CCCCC/C=C\CCCCCCC1=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/h3-4,16-19,22H,5-15H2,1-2H3/b4-3- |
| InChI Key | LFQGTEBVKFINCF-ARJAWSKDSA-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 | 7.50 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 5-((Z)-14-methylpentadec-7-enyl)-1H-pyrrole-2-carbaldehyde |
| 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde |
| RefChem:160232 |
| CHEMBL1080442 |
| BDBM50481885 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7290 | 72.90% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5014 | 50.14% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7865 | 78.65% |
| P-glycoprotein inhibitior | - | 0.6691 | 66.91% |
| P-glycoprotein substrate | - | 0.6627 | 66.27% |
| CYP3A4 substrate | + | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.7760 | 77.60% |
| CYP3A4 inhibition | - | 0.9598 | 95.98% |
| CYP2C9 inhibition | - | 0.7321 | 73.21% |
| CYP2C19 inhibition | - | 0.5701 | 57.01% |
| CYP2D6 inhibition | - | 0.8432 | 84.32% |
| CYP1A2 inhibition | + | 0.5098 | 50.98% |
| CYP2C8 inhibition | - | 0.9013 | 90.13% |
| CYP inhibitory promiscuity | - | 0.6220 | 62.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6795 | 67.95% |
| Eye corrosion | - | 0.9186 | 91.86% |
| Eye irritation | - | 0.6684 | 66.84% |
| Skin irritation | - | 0.5693 | 56.93% |
| Skin corrosion | - | 0.7511 | 75.11% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8946 | 89.46% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.6904 | 69.04% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5647 | 56.47% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6510 | 65.10% |
| Acute Oral Toxicity (c) | III | 0.6646 | 66.46% |
| Estrogen receptor binding | + | 0.6080 | 60.80% |
| Androgen receptor binding | - | 0.7610 | 76.10% |
| Thyroid receptor binding | + | 0.6789 | 67.89% |
| Glucocorticoid receptor binding | + | 0.5741 | 57.41% |
| Aromatase binding | - | 0.7566 | 75.66% |
| PPAR gamma | + | 0.7444 | 74.44% |
| Honey bee toxicity | - | 0.9531 | 95.31% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9195 | 91.95% |
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 | 96.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.38% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.45% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.40% | 94.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.06% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.28% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.75% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.18% | 83.57% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.65% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44605147 |
| LOTUS | LTS0039690 |
| wikiData | Q105151123 |