N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-6-methylhepta-2,4-dienamide
| Internal ID | e447218b-3671-4ec8-aea9-111903fb82ba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-6-methylhepta-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24N2O5/c1-10(2)5-3-4-6-13(21)19-11-9-17(23,8-7-12(18)20)16-15(24-16)14(11)22/h3-6,9-10,14-16,22-23H,7-8H2,1-2H3,(H2,18,20)(H,19,21) |
| InChI Key | WNZGVFZSAFOJKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24N2O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-6-methylhepta-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/59dc4320-8637-11ee-ac83-35b9b33d7302.jpg "2D Structure of N-[5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-6-methylhepta-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5143 | 51.43% |
| Caco-2 | - | 0.8300 | 83.00% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5652 | 56.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | - | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | - | 0.8463 | 84.63% |
| P-glycoprotein substrate | - | 0.5387 | 53.87% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.8515 | 85.15% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8707 | 87.07% |
| CYP2C8 inhibition | - | 0.8026 | 80.26% |
| CYP inhibitory promiscuity | - | 0.9048 | 90.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5941 | 59.41% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9914 | 99.14% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6572 | 65.72% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6718 | 67.18% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5559 | 55.59% |
| Acute Oral Toxicity (c) | III | 0.5686 | 56.86% |
| Estrogen receptor binding | + | 0.7120 | 71.20% |
| Androgen receptor binding | + | 0.5657 | 56.57% |
| Thyroid receptor binding | - | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.6219 | 62.19% |
| Aromatase binding | + | 0.5675 | 56.75% |
| PPAR gamma | + | 0.5931 | 59.31% |
| Honey bee toxicity | - | 0.8861 | 88.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7530 | 75.30% |
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 | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.76% | 83.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.46% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.06% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.37% | 96.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 87.59% | 80.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.46% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.84% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.13% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.92% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.58% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162907338 |
| LOTUS | LTS0197710 |
| wikiData | Q104200459 |