N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide
| Internal ID | 89a04d25-2cfd-4acd-8450-3032ab2c800b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35) |
| InChI Key | LTZQMADYCMVTKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36N2O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.25225149 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/22ae8d40-85d8-11ee-bc11-e91afb0e1a34.jpg "2D Structure of N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7811 | 78.11% |
| Caco-2 | - | 0.8261 | 82.61% |
| Blood Brain Barrier | - | 0.5351 | 53.51% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7767 | 77.67% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9357 | 93.57% |
| P-glycoprotein inhibitior | + | 0.6992 | 69.92% |
| P-glycoprotein substrate | + | 0.6650 | 66.50% |
| CYP3A4 substrate | + | 0.6767 | 67.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.7636 | 76.36% |
| CYP2C9 inhibition | - | 0.7649 | 76.49% |
| CYP2C19 inhibition | - | 0.7150 | 71.50% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.8369 | 83.69% |
| CYP2C8 inhibition | + | 0.4689 | 46.89% |
| CYP inhibitory promiscuity | - | 0.7285 | 72.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.7308 | 73.08% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7019 | 70.19% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5020 | 50.20% |
| skin sensitisation | - | 0.8352 | 83.52% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5595 | 55.95% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.7356 | 73.56% |
| Androgen receptor binding | + | 0.6772 | 67.72% |
| Thyroid receptor binding | + | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | + | 0.6869 | 68.69% |
| Aromatase binding | + | 0.5968 | 59.68% |
| PPAR gamma | + | 0.7195 | 71.95% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9279 | 92.79% |
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 | 97.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.55% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.11% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.62% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.37% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.04% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.53% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.73% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.54% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.89% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.28% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.39% | 85.30% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.23% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.09% | 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 | 85154854 |
| LOTUS | LTS0253466 |
| wikiData | Q104171314 |