(E)-N-(2-aminoethyl)-3-[4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-yl]-2-methylprop-2-enamide
| Internal ID | 52be6842-933a-4103-920a-89cbbbcd89ba |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (E)-N-(2-aminoethyl)-3-[4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-yl]-2-methylprop-2-enamide |
| SMILES (Canonical) | CC(=CC1=CC(=CO1)CCCC2=COC=C2)CCCC3=COC(=C3)C=C(C)C(=O)NCCN |
| SMILES (Isomeric) | C/C(=C\C1=CC(=CO1)CCCC2=COC=C2)/CCCC3=COC(=C3)/C=C(\C)/C(=O)NCCN |
| InChI | InChI=1S/C27H34N2O4/c1-20(13-25-15-24(18-32-25)8-4-6-22-9-12-31-17-22)5-3-7-23-16-26(33-19-23)14-21(2)27(30)29-11-10-28/h9,12-19H,3-8,10-11,28H2,1-2H3,(H,29,30)/b20-13+,21-14+ |
| InChI Key | COTCIDNXHCMPCG-KVVJQUGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34N2O4 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.25185757 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (E)-N-(2-aminoethyl)-3-[4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-yl]-2-methylprop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/81435420-8837-11ee-8e65-0f9e82a7ebfb.jpg "2D Structure of (E)-N-(2-aminoethyl)-3-[4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-yl]-2-methylprop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | - | 0.7971 | 79.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.3935 | 39.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7894 | 78.94% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.7886 | 78.86% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8891 | 88.91% |
| P-glycoprotein inhibitior | + | 0.8601 | 86.01% |
| P-glycoprotein substrate | + | 0.6828 | 68.28% |
| CYP3A4 substrate | + | 0.5813 | 58.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7979 | 79.79% |
| CYP3A4 inhibition | - | 0.8139 | 81.39% |
| CYP2C9 inhibition | - | 0.7669 | 76.69% |
| CYP2C19 inhibition | - | 0.7408 | 74.08% |
| CYP2D6 inhibition | - | 0.8427 | 84.27% |
| CYP1A2 inhibition | - | 0.6471 | 64.71% |
| CYP2C8 inhibition | + | 0.6378 | 63.78% |
| CYP inhibitory promiscuity | - | 0.8923 | 89.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.7547 | 75.47% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7641 | 76.41% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7246 | 72.46% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7697 | 76.97% |
| Acute Oral Toxicity (c) | III | 0.6544 | 65.44% |
| Estrogen receptor binding | + | 0.6373 | 63.73% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.5582 | 55.82% |
| Glucocorticoid receptor binding | + | 0.7409 | 74.09% |
| Aromatase binding | - | 0.6005 | 60.05% |
| PPAR gamma | + | 0.6999 | 69.99% |
| Honey bee toxicity | - | 0.9229 | 92.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5123 | 51.23% |
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 | 98.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.57% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.56% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.30% | 94.80% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.98% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.41% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.58% | 94.01% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.50% | 90.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.26% | 93.18% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.47% | 95.00% |
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 | 10837274 |
| LOTUS | LTS0124366 |
| wikiData | Q104967284 |