Pityriacitrin
| Internal ID | 38facc3d-cab7-4957-94c6-b46f91415004 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1H-indol-3-yl(9H-pyrido[3,4-b]indol-1-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H13N3O/c24-20(15-11-22-16-7-3-1-6-13(15)16)19-18-14(9-10-21-19)12-5-2-4-8-17(12)23-18/h1-11,22-23H |
| InChI Key | BQTUGQOWZZUYIA-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C20H13N3O |
| Molecular Weight | 311.30 g/mol |
| Exact Mass | 311.105862047 g/mol |
| Topological Polar Surface Area (TPSA) | 61.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 244295-64-5 |
| Pityriacitrin |
| CHEMBL1910711 |
| SCHEMBL21479840 |
| F75215 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5524 | 55.24% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7553 | 75.53% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9443 | 94.43% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein inhibitior | - | 0.5770 | 57.70% |
| P-glycoprotein substrate | - | 0.8539 | 85.39% |
| CYP3A4 substrate | + | 0.5101 | 51.01% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.5644 | 56.44% |
| CYP2C9 inhibition | - | 0.7339 | 73.39% |
| CYP2C19 inhibition | - | 0.6027 | 60.27% |
| CYP2D6 inhibition | - | 0.5405 | 54.05% |
| CYP1A2 inhibition | + | 0.9043 | 90.43% |
| CYP2C8 inhibition | + | 0.5157 | 51.57% |
| CYP inhibitory promiscuity | + | 0.7500 | 75.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7262 | 72.62% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.5975 | 59.75% |
| Skin irritation | - | 0.6766 | 67.66% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6013 | 60.13% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7445 | 74.45% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.9469 | 94.69% |
| Androgen receptor binding | + | 0.8200 | 82.00% |
| Thyroid receptor binding | + | 0.7846 | 78.46% |
| Glucocorticoid receptor binding | + | 0.8714 | 87.14% |
| Aromatase binding | + | 0.9364 | 93.64% |
| PPAR gamma | + | 0.7988 | 79.88% |
| Honey bee toxicity | - | 0.9123 | 91.23% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.8260 | 82.60% |
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 |
|---|---|---|---|---|
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.39% | 92.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.75% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 91.19% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.09% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.49% | 94.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.56% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 88.97% | 93.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.34% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.33% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.21% | 97.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.14% | 81.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.58% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.41% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.14% | 89.44% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 80.13% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.11% | 96.39% |
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 | 56649540 |
| LOTUS | LTS0176696 |
| wikiData | Q103816939 |