N-(2-aminoethyl)-4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-carboxamide
| Internal ID | df4b0ce0-90fe-47c3-abc5-e94dba2de810 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-(2-aminoethyl)-4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30N2O4/c1-18(4-2-6-21-14-23(30-17-21)24(27)26-10-9-25)12-22-13-20(16-29-22)7-3-5-19-8-11-28-15-19/h8,11-17H,2-7,9-10,25H2,1H3,(H,26,27)/b18-12+ |
| InChI Key | FRTYGMXWUOZBJW-LDADJPATSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30N2O4 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-(2-aminoethyl)-4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/821bdfb0-8599-11ee-a954-bd1589061569.jpg "2D Structure of N-(2-aminoethyl)-4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9423 | 94.23% |
| Caco-2 | - | 0.7228 | 72.28% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.3744 | 37.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8004 | 80.04% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.7486 | 74.86% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6741 | 67.41% |
| P-glycoprotein inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein substrate | + | 0.7639 | 76.39% |
| CYP3A4 substrate | + | 0.5873 | 58.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7771 | 77.71% |
| CYP3A4 inhibition | - | 0.9182 | 91.82% |
| CYP2C9 inhibition | - | 0.7213 | 72.13% |
| CYP2C19 inhibition | - | 0.7210 | 72.10% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.6720 | 67.20% |
| CYP2C8 inhibition | + | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.7874 | 78.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | - | 0.7373 | 73.73% |
| Skin corrosion | - | 0.8919 | 89.19% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8043 | 80.43% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8423 | 84.23% |
| Acute Oral Toxicity (c) | III | 0.6492 | 64.92% |
| Estrogen receptor binding | - | 0.6148 | 61.48% |
| Androgen receptor binding | + | 0.6518 | 65.18% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6165 | 61.65% |
| Aromatase binding | - | 0.5539 | 55.39% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6507 | 65.07% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.93% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 90.39% | 94.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.88% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.44% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.68% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.18% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.60% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.79% | 94.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.15% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10692931 |
| LOTUS | LTS0140517 |
| wikiData | Q105000430 |