CJ-17,572
| Internal ID | 3a6dd3b7-7099-4ffe-a407-988183310c81 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 5-(1-hydroxyethyl)-3-[hydroxy-(1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methylidene]-1-methylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31NO4/c1-11-6-9-15-14(10-11)8-7-12(2)21(15,4)19(25)16-18(24)17(13(3)23)22(5)20(16)26/h7-8,11-15,17,23,25H,6,9-10H2,1-5H3 |
| InChI Key | LVWQDHHIWXPCLH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H31NO4 |
| Molecular Weight | 361.50 g/mol |
| Exact Mass | 361.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9390 | 93.90% |
| Caco-2 | + | 0.6962 | 69.62% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4697 | 46.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | - | 0.8628 | 86.28% |
| P-glycoprotein inhibitior | - | 0.7140 | 71.40% |
| P-glycoprotein substrate | - | 0.6725 | 67.25% |
| CYP3A4 substrate | + | 0.6253 | 62.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.7785 | 77.85% |
| CYP2C19 inhibition | - | 0.7831 | 78.31% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.6862 | 68.62% |
| CYP2C8 inhibition | - | 0.8816 | 88.16% |
| CYP inhibitory promiscuity | - | 0.7997 | 79.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4785 | 47.85% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9864 | 98.64% |
| Skin irritation | - | 0.7282 | 72.82% |
| Skin corrosion | - | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.6724 | 67.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5669 | 56.69% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8628 | 86.28% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8010 | 80.10% |
| Acute Oral Toxicity (c) | III | 0.5419 | 54.19% |
| Estrogen receptor binding | + | 0.5561 | 55.61% |
| Androgen receptor binding | + | 0.5192 | 51.92% |
| Thyroid receptor binding | + | 0.6501 | 65.01% |
| Glucocorticoid receptor binding | - | 0.5135 | 51.35% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6081 | 60.81% |
| Honey bee toxicity | - | 0.8672 | 86.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9618 | 96.18% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.36% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.63% | 83.82% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.14% | 98.46% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.06% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.94% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.10% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.57% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.36% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76180008 |
| LOTUS | LTS0263966 |
| wikiData | Q105214057 |