[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate
| Internal ID | 369b16e6-ab33-4acf-9a12-ab8448f84a15 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38N2O9/c1-7-15(4)25(33)38-23-17(6)37-27(35)21(16(5)36-26(34)19(23)12-11-14(2)3)29-24(32)18-9-8-10-20(22(18)31)28-13-30/h8-10,13-17,19,21,23,31H,7,11-12H2,1-6H3,(H,28,30)(H,29,32)/t15?,16-,17+,19-,21+,23+/m1/s1 |
| InChI Key | QPFFQZIETBZFRR-QSFRASQOSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H38N2O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.25773079 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| CHEBI:226228 |
| BDBM50469152 |
| [(2R,3S,6S,7R,8R)-3-[(3-ormamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate |
![2D Structure of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7addee90-85ae-11ee-a179-0d10f661fb87.jpg "2D Structure of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5599 | 55.99% |
| Caco-2 | - | 0.7440 | 74.40% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6196 | 61.96% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | - | 0.4269 | 42.69% |
| OATP1B3 inhibitior | - | 0.3221 | 32.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.8085 | 80.85% |
| P-glycoprotein inhibitior | + | 0.5855 | 58.55% |
| P-glycoprotein substrate | + | 0.7107 | 71.07% |
| CYP3A4 substrate | + | 0.6336 | 63.36% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7091 | 70.91% |
| CYP2C9 inhibition | - | 0.8133 | 81.33% |
| CYP2C19 inhibition | - | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.8678 | 86.78% |
| CYP2C8 inhibition | + | 0.5462 | 54.62% |
| CYP inhibitory promiscuity | - | 0.8405 | 84.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6944 | 69.44% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.8123 | 81.23% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6175 | 61.75% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7075 | 70.75% |
| Acute Oral Toxicity (c) | III | 0.7574 | 75.74% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.6547 | 65.47% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.7852 | 78.52% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 97.62% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.20% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.86% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.46% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.83% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.02% | 95.58% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.17% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.80% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.23% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.06% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.19% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.14% | 93.67% |
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 | 9984612 |
| LOTUS | LTS0206044 |
| wikiData | Q105225356 |