CID 10434578
| Internal ID | 150da819-8aad-45b8-9204-225a8cf1db91 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6,8-trimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)C |
| SMILES (Isomeric) | CC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)C |
| InChI | InChI=1S/C22H28N2O9/c1-10(2)20(28)33-18-11(3)21(29)31-12(4)16(22(30)32-13(18)5)24-19(27)14-7-6-8-15(17(14)26)23-9-25/h6-13,16,18,26H,1-5H3,(H,23,25)(H,24,27) |
| InChI Key | WJILAMJSXMNDKI-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 2.60 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6,8-trimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6332 | 63.32% |
| Caco-2 | - | 0.5990 | 59.90% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6696 | 66.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3670 | 36.70% |
| OATP1B3 inhibitior | + | 0.8814 | 88.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5820 | 58.20% |
| P-glycoprotein inhibitior | + | 0.5837 | 58.37% |
| P-glycoprotein substrate | + | 0.5851 | 58.51% |
| CYP3A4 substrate | + | 0.5977 | 59.77% |
| CYP2C9 substrate | + | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.8174 | 81.74% |
| CYP2C9 inhibition | - | 0.8916 | 89.16% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.9078 | 90.78% |
| CYP2C8 inhibition | - | 0.5826 | 58.26% |
| CYP inhibitory promiscuity | - | 0.9162 | 91.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.7116 | 71.16% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9485 | 94.85% |
| Skin irritation | - | 0.8481 | 84.81% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4615 | 46.15% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4496 | 44.96% |
| Acute Oral Toxicity (c) | III | 0.6658 | 66.58% |
| Estrogen receptor binding | + | 0.6200 | 62.00% |
| Androgen receptor binding | + | 0.6060 | 60.60% |
| Thyroid receptor binding | + | 0.6249 | 62.49% |
| Glucocorticoid receptor binding | + | 0.6749 | 67.49% |
| Aromatase binding | - | 0.6100 | 61.00% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.7576 | 75.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8673 | 86.73% |
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 | 96.44% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.44% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.28% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.75% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.69% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.53% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.53% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.26% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.24% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 81.73% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
| CHEMBL4349 | Q02083 | N-acylsphingosine-amidohydrolase | 80.34% | 93.00% |
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 | 10434578 |
| LOTUS | LTS0249589 |
| wikiData | Q77504676 |