Mycalazal 3
| Internal ID | d36476a7-005b-426f-bd95-e8bf1db9267c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-[(12Z,15Z,18Z)-henicosa-12,15,18-trienyl]-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h3-4,6-7,9-10,22-24,27H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9- |
| InChI Key | SFCFCEYDHFNJIZ-PDBXOOCHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H41NO |
| Molecular Weight | 383.60 g/mol |
| Exact Mass | 383.318814931 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| CHEMBL1080456 |
| BDBM50481878 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6869 | 68.69% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4491 | 44.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7404 | 74.04% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9277 | 92.77% |
| P-glycoprotein inhibitior | + | 0.6744 | 67.44% |
| P-glycoprotein substrate | - | 0.7402 | 74.02% |
| CYP3A4 substrate | - | 0.5071 | 50.71% |
| CYP2C9 substrate | + | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.7645 | 76.45% |
| CYP3A4 inhibition | - | 0.9652 | 96.52% |
| CYP2C9 inhibition | - | 0.6899 | 68.99% |
| CYP2C19 inhibition | - | 0.5651 | 56.51% |
| CYP2D6 inhibition | - | 0.8339 | 83.39% |
| CYP1A2 inhibition | + | 0.6775 | 67.75% |
| CYP2C8 inhibition | - | 0.7410 | 74.10% |
| CYP inhibitory promiscuity | + | 0.6049 | 60.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.8428 | 84.28% |
| Eye irritation | - | 0.6789 | 67.89% |
| Skin irritation | - | 0.5378 | 53.78% |
| Skin corrosion | - | 0.7526 | 75.26% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8451 | 84.51% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6633 | 66.33% |
| Acute Oral Toxicity (c) | III | 0.7511 | 75.11% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | - | 0.7157 | 71.57% |
| Thyroid receptor binding | + | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | - | 0.6159 | 61.59% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.4884 | 48.84% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6576 | 65.76% |
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 | 95.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.75% | 97.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 88.59% | 90.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.37% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.35% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.03% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.66% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.41% | 83.57% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.09% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.94% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.57% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11429041 |
| LOTUS | LTS0005931 |
| wikiData | Q104401121 |