Lanopylin A1
| Internal ID | 1348309f-a63c-466d-82b0-040e13764613 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (4E)-5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole |
| SMILES (Canonical) | CC1=NCCC1=CCCCCCCCCCCCCCC(C)C |
| SMILES (Isomeric) | CC\1=NCC/C1=C\CCCCCCCCCCCCCC(C)C |
| InChI | InChI=1S/C22H41N/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-19-23-21(22)3/h17,20H,4-16,18-19H2,1-3H3/b22-17+ |
| InChI Key | LOFBKLMVNCIQGF-OQKWZONESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H41N |
| Molecular Weight | 319.60 g/mol |
| Exact Mass | 319.323900312 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.7834 | 78.34% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.3680 | 36.80% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9638 | 96.38% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8516 | 85.16% |
| P-glycoprotein inhibitior | - | 0.6949 | 69.49% |
| P-glycoprotein substrate | - | 0.8259 | 82.59% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.9575 | 95.75% |
| CYP2C9 inhibition | - | 0.8141 | 81.41% |
| CYP2C19 inhibition | - | 0.7500 | 75.00% |
| CYP2D6 inhibition | - | 0.7454 | 74.54% |
| CYP1A2 inhibition | - | 0.5739 | 57.39% |
| CYP2C8 inhibition | - | 0.9308 | 93.08% |
| CYP inhibitory promiscuity | - | 0.7825 | 78.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5445 | 54.45% |
| Eye corrosion | - | 0.8035 | 80.35% |
| Eye irritation | + | 0.6468 | 64.68% |
| Skin irritation | + | 0.5079 | 50.79% |
| Skin corrosion | + | 0.6153 | 61.53% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8535 | 85.35% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.5776 | 57.76% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7954 | 79.54% |
| Acute Oral Toxicity (c) | III | 0.6397 | 63.97% |
| Estrogen receptor binding | - | 0.7507 | 75.07% |
| Androgen receptor binding | - | 0.6670 | 66.70% |
| Thyroid receptor binding | + | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | - | 0.7233 | 72.33% |
| Aromatase binding | - | 0.6806 | 68.06% |
| PPAR gamma | + | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 | 95.78% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 91.00% | 92.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.66% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.05% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.79% | 93.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.71% | 92.97% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.24% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.21% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.15% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.83% | 98.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.21% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.94% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.18% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 9883534 |
| LOTUS | LTS0247263 |
| wikiData | Q105154669 |