[(2R,3S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
| Internal ID | 13808b37-2c50-4c7d-b702-ea05021217d9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(2R,3S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28N2O9/c1-4-5-7-14-17(33-13(3)26)10-31-22(30)18(12(2)32-21(14)29)24-20(28)15-8-6-9-16(19(15)27)23-11-25/h6,8-9,11-12,14,17-18,27H,4-5,7,10H2,1-3H3,(H,23,25)(H,24,28)/t12-,14-,17+,18+/m1/s1 |
| InChI Key | JKISTTRVANIAHD-NMVRNDPTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28N2O9 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.17948047 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/989e5cc0-7f41-11ee-9670-813a5dd60cbd.jpg "2D Structure of [(2R,3S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6622 | 66.22% |
| Caco-2 | - | 0.7653 | 76.53% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7395 | 73.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3402 | 34.02% |
| OATP1B3 inhibitior | - | 0.3062 | 30.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6718 | 67.18% |
| P-glycoprotein inhibitior | - | 0.4665 | 46.65% |
| P-glycoprotein substrate | + | 0.7755 | 77.55% |
| CYP3A4 substrate | + | 0.6425 | 64.25% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7579 | 75.79% |
| CYP2C9 inhibition | - | 0.8916 | 89.16% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8496 | 84.96% |
| CYP2C8 inhibition | + | 0.6130 | 61.30% |
| CYP inhibitory promiscuity | - | 0.8137 | 81.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7028 | 70.28% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.8194 | 81.94% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6001 | 60.01% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8369 | 83.69% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7197 | 71.97% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5761 | 57.61% |
| Acute Oral Toxicity (c) | III | 0.7494 | 74.94% |
| Estrogen receptor binding | + | 0.7615 | 76.15% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | - | 0.4937 | 49.37% |
| Glucocorticoid receptor binding | + | 0.7028 | 70.28% |
| Aromatase binding | - | 0.5868 | 58.68% |
| PPAR gamma | + | 0.6981 | 69.81% |
| Honey bee toxicity | - | 0.8537 | 85.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.53% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.25% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.67% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.99% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.97% | 94.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.61% | 94.80% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.27% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.08% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.92% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.66% | 97.50% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.07% | 85.83% |
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| PubChem | 163110097 |
| LOTUS | LTS0259920 |
| wikiData | Q105130260 |