2-[[3-(Carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
| Internal ID | cb244f3a-ff49-4f3c-9f5f-87e154cad9bd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Glycosyl-amino acids |
| IUPAC Name | 2-[[3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid |
| SMILES (Canonical) | CC(C(C(=O)O)NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC(C(C(=O)O)NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C20H32N2O13/c1-8(34-19-16(29)15(28)14(27)11(6-23)35-19)13(18(30)31)22-10-4-20(32,7-24)3-9(17(10)33-2)21-5-12(25)26/h8,11,13-16,19,22-24,27-29,32H,3-7H2,1-2H3,(H,25,26)(H,30,31) |
| InChI Key | TVAHPFBWVIRAPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32N2O13 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.19043908 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -3.86 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[[3-(Carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a9c88270-85f3-11ee-92bb-392785cddabe.jpg "2D Structure of 2-[[3-(Carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9675 | 96.75% |
| Caco-2 | - | 0.8776 | 87.76% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5871 | 58.71% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7700 | 77.00% |
| P-glycoprotein inhibitior | - | 0.6339 | 63.39% |
| P-glycoprotein substrate | - | 0.6183 | 61.83% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.9602 | 96.02% |
| CYP2C9 inhibition | - | 0.8813 | 88.13% |
| CYP2C19 inhibition | - | 0.8570 | 85.70% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | - | 0.6488 | 64.88% |
| CYP inhibitory promiscuity | - | 0.9223 | 92.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4852 | 48.52% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7957 | 79.57% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5753 | 57.53% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.6973 | 69.73% |
| Androgen receptor binding | - | 0.4933 | 49.33% |
| Thyroid receptor binding | - | 0.5802 | 58.02% |
| Glucocorticoid receptor binding | + | 0.5873 | 58.73% |
| Aromatase binding | + | 0.6770 | 67.70% |
| PPAR gamma | + | 0.5488 | 54.88% |
| Honey bee toxicity | - | 0.8114 | 81.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7352 | 73.52% |
| Fish aquatic toxicity | - | 0.4623 | 46.23% |
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 | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.61% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.03% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.55% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.75% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.50% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.02% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.85% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.88% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.69% | 96.47% |
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 | 146683911 |
| LOTUS | LTS0144678 |
| wikiData | Q105265149 |