N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methylnona-2,4,6-trienamide
| Internal ID | 374a82d8-74bc-4e12-a5e1-e7193994d210 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methylnona-2,4,6-trienamide |
| SMILES (Canonical) | CC(C)C=CC=CC=CC(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O |
| SMILES (Isomeric) | CC(C)C=CC=CC=CC(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O |
| InChI | InChI=1S/C28H30N2O7/c1-18(2)11-7-3-4-8-12-22(33)29-19-17-28(36,27-26(37-27)25(19)35)16-10-6-5-9-13-23(34)30-24-20(31)14-15-21(24)32/h3-13,16-18,26-27,31,36H,14-15H2,1-2H3,(H,29,33)(H,30,34) |
| InChI Key | WIFRXHSYMJBOJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30N2O7 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.20530130 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methylnona-2,4,6-trienamide](https://plantaedb.com/storage/docs/compounds/2023/11/afab5230-853f-11ee-9d04-c568e1a8c8b0.jpg "2D Structure of N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methylnona-2,4,6-trienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8217 | 82.17% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6924 | 69.24% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | + | 0.7174 | 71.74% |
| P-glycoprotein substrate | - | 0.5701 | 57.01% |
| CYP3A4 substrate | + | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.9217 | 92.17% |
| CYP2C9 inhibition | - | 0.8059 | 80.59% |
| CYP2C19 inhibition | - | 0.7863 | 78.63% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8496 | 84.96% |
| CYP2C8 inhibition | - | 0.6262 | 62.62% |
| CYP inhibitory promiscuity | - | 0.8998 | 89.98% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6001 | 60.01% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8287 | 82.87% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6710 | 67.10% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7152 | 71.52% |
| Acute Oral Toxicity (c) | III | 0.5327 | 53.27% |
| Estrogen receptor binding | + | 0.7733 | 77.33% |
| Androgen receptor binding | + | 0.7053 | 70.53% |
| Thyroid receptor binding | + | 0.6769 | 67.69% |
| Glucocorticoid receptor binding | + | 0.7045 | 70.45% |
| Aromatase binding | - | 0.5253 | 52.53% |
| PPAR gamma | + | 0.7695 | 76.95% |
| Honey bee toxicity | - | 0.8330 | 83.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5910 | 59.10% |
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 | 98.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.17% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.98% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.33% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.80% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.59% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.36% | 95.64% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.88% | 98.03% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.32% | 80.00% |
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 | 73106877 |
| LOTUS | LTS0010897 |
| wikiData | Q104200243 |