[(1S,3R,5R,6S,7R)-7-hydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate
| Internal ID | 05a77cf1-6922-4e15-ab09-26d4a1aef221 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | [(1S,3R,5R,6S,7R)-7-hydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate |
| SMILES (Canonical) | CN1C=CC=C1C(=O)OC2C3CC(CC(C2O)N3C)OC(=O)C4=CC(=C(C(=C4)OC)O)OC |
| SMILES (Isomeric) | CN1C=CC=C1C(=O)O[C@H]2[C@H]3C[C@@H](C[C@@H]([C@H]2O)N3C)OC(=O)C4=CC(=C(C(=C4)OC)O)OC |
| InChI | InChI=1S/C23H28N2O8/c1-24-7-5-6-14(24)23(29)33-21-16-11-13(10-15(19(21)26)25(16)2)32-22(28)12-8-17(30-3)20(27)18(9-12)31-4/h5-9,13,15-16,19,21,26-27H,10-11H2,1-4H3/t13-,15+,16-,19-,21+/m1/s1 |
| InChI Key | MDUGELVVSRAARE-LNTBJEOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N2O8 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.18456586 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6S,7R)-7-hydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/020a12c0-8653-11ee-9fde-6f296d2b8a78.jpg "2D Structure of [(1S,3R,5R,6S,7R)-7-hydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6935 | 69.35% |
| Caco-2 | - | 0.7176 | 71.76% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5400 | 54.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8304 | 83.04% |
| OATP1B3 inhibitior | + | 0.8945 | 89.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5313 | 53.13% |
| P-glycoprotein inhibitior | + | 0.6710 | 67.10% |
| P-glycoprotein substrate | + | 0.6170 | 61.70% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 0.7945 | 79.45% |
| CYP2D6 substrate | - | 0.6771 | 67.71% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.9165 | 91.65% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.8242 | 82.42% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | + | 0.4841 | 48.41% |
| CYP inhibitory promiscuity | - | 0.9277 | 92.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.8197 | 81.97% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9066 | 90.66% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9158 | 91.58% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.6576 | 65.76% |
| Androgen receptor binding | + | 0.5900 | 59.00% |
| Thyroid receptor binding | + | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.7118 | 71.18% |
| Aromatase binding | + | 0.5846 | 58.46% |
| PPAR gamma | - | 0.5053 | 50.53% |
| Honey bee toxicity | - | 0.8332 | 83.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6087 | 60.87% |
| Fish aquatic toxicity | + | 0.8175 | 81.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.92% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.81% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.42% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.45% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.88% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.06% | 94.00% |
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 | 101242741 |
| LOTUS | LTS0214430 |
| wikiData | Q105161956 |