Pulchellalactum
| Internal ID | 6d2989c6-92ec-40a7-872e-fef44931e7fe |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (5Z)-4-methyl-5-(2-methylpropylidene)pyrrol-2-one |
| SMILES (Canonical) | CC1=CC(=O)NC1=CC(C)C |
| SMILES (Isomeric) | CC\1=CC(=O)N/C1=C\C(C)C |
| InChI | InChI=1S/C9H13NO/c1-6(2)4-8-7(3)5-9(11)10-8/h4-6H,1-3H3,(H,10,11)/b8-4- |
| InChI Key | NZFGXTZLJPSCGW-YWEYNIOJSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C9H13NO |
| Molecular Weight | 151.21 g/mol |
| Exact Mass | 151.099714038 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Pulchellalactam |
| 2H-Pyrrol-2-one,1,5-dihydro-4-methyl-5-(2-methylpropylidene)-, (5Z)- |
| (5Z)-4-methyl-5-(2-methylpropylidene)pyrrol-2-one |
| CHEBI:66789 |
| AKOS006302529 |
| Q27135420 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.6677 | 66.77% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4640 | 46.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8943 | 89.43% |
| P-glycoprotein inhibitior | - | 0.9730 | 97.30% |
| P-glycoprotein substrate | - | 0.9572 | 95.72% |
| CYP3A4 substrate | - | 0.6499 | 64.99% |
| CYP2C9 substrate | + | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.9196 | 91.96% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | - | 0.6358 | 63.58% |
| CYP2C19 inhibition | - | 0.7305 | 73.05% |
| CYP2D6 inhibition | - | 0.8430 | 84.30% |
| CYP1A2 inhibition | - | 0.5863 | 58.63% |
| CYP2C8 inhibition | - | 0.9913 | 99.13% |
| CYP inhibitory promiscuity | - | 0.5563 | 55.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4065 | 40.65% |
| Eye corrosion | - | 0.6251 | 62.51% |
| Eye irritation | + | 0.9171 | 91.71% |
| Skin irritation | - | 0.7838 | 78.38% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.7164 | 71.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6974 | 69.74% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8309 | 83.09% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6190 | 61.90% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | - | 0.8195 | 81.95% |
| Androgen receptor binding | - | 0.5708 | 57.08% |
| Thyroid receptor binding | - | 0.6472 | 64.72% |
| Glucocorticoid receptor binding | - | 0.8541 | 85.41% |
| Aromatase binding | - | 0.7628 | 76.28% |
| PPAR gamma | - | 0.8938 | 89.38% |
| Honey bee toxicity | - | 0.9257 | 92.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5586 | 55.86% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.29% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.64% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.53% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.97% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.53% | 90.08% |
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 | 10261263 |
| LOTUS | LTS0146761 |
| wikiData | Q27135420 |