478-Da MAA
| Internal ID | d46d7aa0-bcbf-4c98-8778-6b3dad41a5ce |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-[[5-(carboxymethylimino)-3-hydroxy-6-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]cyclohexen-1-yl]amino]-3-hydroxybutanoic acid |
| SMILES (Canonical) | CC(C(C(=O)O)NC1=CC(CC(=NCC(=O)O)C1OC)(COC2C(C(C(CO2)O)O)O)O)O |
| SMILES (Isomeric) | CC(C(C(=O)O)NC1=CC(CC(=NCC(=O)O)C1OC)(COC2C(C(C(CO2)O)O)O)O)O |
| InChI | InChI=1S/C19H30N2O12/c1-8(22)13(17(28)29)21-10-4-19(30,3-9(16(10)31-2)20-5-12(24)25)7-33-18-15(27)14(26)11(23)6-32-18/h4,8,11,13-16,18,21-23,26-27,30H,3,5-7H2,1-2H3,(H,24,25)(H,28,29) |
| InChI Key | UUYGQNWMNPMULJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H30N2O12 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.17987440 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -3.58 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| DTXSID401046663 |
| 2-((5-(carboxymethylimino)-3-hydroxy-6-methoxy-3-((3,4,5-trihydroxyoxan-2-yl)oxymethyl)cyclohexen-1-yl)amino)-3-hydroxybutanoic acid |
| 2-[[5-(carboxymethylimino)-3-hydroxy-6-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]cyclohexen-1-yl]amino]-3-hydroxybutanoic acid |
| RefChem:100591 |
| DTXCID201528485 |
| 478-Da mycosporine-like amino acid |
| CHEBI:214734 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9642 | 96.42% |
| Caco-2 | - | 0.8733 | 87.33% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7364 | 73.64% |
| P-glycoprotein inhibitior | - | 0.6956 | 69.56% |
| P-glycoprotein substrate | + | 0.5322 | 53.22% |
| CYP3A4 substrate | + | 0.6587 | 65.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.9721 | 97.21% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.8450 | 84.50% |
| CYP2D6 inhibition | - | 0.8914 | 89.14% |
| CYP1A2 inhibition | - | 0.8570 | 85.70% |
| CYP2C8 inhibition | + | 0.4667 | 46.67% |
| CYP inhibitory promiscuity | - | 0.9122 | 91.22% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5816 | 58.16% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9480 | 94.80% |
| Skin irritation | - | 0.7594 | 75.94% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3966 | 39.66% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8510 | 85.10% |
| Acute Oral Toxicity (c) | III | 0.6505 | 65.05% |
| Estrogen receptor binding | + | 0.5863 | 58.63% |
| Androgen receptor binding | + | 0.5467 | 54.67% |
| Thyroid receptor binding | - | 0.5112 | 51.12% |
| Glucocorticoid receptor binding | + | 0.6249 | 62.49% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | - | 0.5503 | 55.03% |
| Honey bee toxicity | - | 0.7763 | 77.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6686 | 66.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.81% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.36% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.78% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.74% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.94% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.47% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.09% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.46% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.16% | 93.56% |
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 | 146683909 |
| LOTUS | LTS0123730 |
| wikiData | Q105279668 |