6-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dienyl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one
| Internal ID | 2d3d4bac-302d-47fd-b378-47f8cbf06c03 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dienyl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one |
| SMILES (Canonical) | CC1C(C2=C(O1)C(=C(OC2=O)C=CC(=CC3=C(C=CN3)Cl)C)C)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)C(=C(OC2=O)C=CC(=CC3=C(C=CN3)Cl)C)C)(C)C |
| InChI | InChI=1S/C20H22ClNO3/c1-11(10-15-14(21)8-9-22-15)6-7-16-12(2)18-17(19(23)25-16)20(4,5)13(3)24-18/h6-10,13,22H,1-5H3 |
| InChI Key | IMYZEZLKASQAKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22ClNO3 |
| Molecular Weight | 359.80 g/mol |
| Exact Mass | 359.1288213 g/mol |
| Topological Polar Surface Area (TPSA) | 51.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dienyl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8379d3a0-861c-11ee-a7aa-a74111f0c9df.jpg "2D Structure of 6-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dienyl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6093 | 60.93% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5003 | 50.03% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8994 | 89.94% |
| P-glycoprotein inhibitior | + | 0.6116 | 61.16% |
| P-glycoprotein substrate | - | 0.6321 | 63.21% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.8029 | 80.29% |
| CYP2C9 inhibition | + | 0.5751 | 57.51% |
| CYP2C19 inhibition | + | 0.6668 | 66.68% |
| CYP2D6 inhibition | - | 0.8728 | 87.28% |
| CYP1A2 inhibition | + | 0.7787 | 77.87% |
| CYP2C8 inhibition | - | 0.5718 | 57.18% |
| CYP inhibitory promiscuity | + | 0.7783 | 77.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7638 | 76.38% |
| Carcinogenicity (trinary) | Danger | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8117 | 81.17% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7434 | 74.34% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6578 | 65.78% |
| Acute Oral Toxicity (c) | III | 0.4699 | 46.99% |
| Estrogen receptor binding | + | 0.9328 | 93.28% |
| Androgen receptor binding | + | 0.6322 | 63.22% |
| Thyroid receptor binding | + | 0.7422 | 74.22% |
| Glucocorticoid receptor binding | + | 0.7043 | 70.43% |
| Aromatase binding | + | 0.7399 | 73.99% |
| PPAR gamma | + | 0.8421 | 84.21% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6247 | 62.47% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.59% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.60% | 93.99% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.62% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.27% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.85% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.02% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.13% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.90% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.42% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.49% | 89.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.21% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.96% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.57% | 85.00% |
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 | 75056831 |
| LOTUS | LTS0245477 |
| wikiData | Q104168932 |