6-Amino-3,5,7-trihydroxyheptanoic acid
| Internal ID | a826a469-9431-4f7d-b236-f332c75f5910 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 6-amino-3,5,7-trihydroxyheptanoic acid |
| SMILES (Canonical) | C(C(CC(=O)O)O)C(C(CO)N)O |
| SMILES (Isomeric) | C(C(CC(=O)O)O)C(C(CO)N)O |
| InChI | InChI=1S/C7H15NO5/c8-5(3-9)6(11)1-4(10)2-7(12)13/h4-6,9-11H,1-3,8H2,(H,12,13) |
| InChI Key | ISCLAUVNBIFWBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H15NO5 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -5.00 |
| Atomic LogP (AlogP) | -2.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7401 | 74.01% |
| Caco-2 | - | 0.9303 | 93.03% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.8066 | 80.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9765 | 97.65% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.9399 | 93.99% |
| CYP3A4 substrate | - | 0.6905 | 69.05% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7410 | 74.10% |
| CYP3A4 inhibition | - | 0.9018 | 90.18% |
| CYP2C9 inhibition | - | 0.9422 | 94.22% |
| CYP2C19 inhibition | - | 0.9242 | 92.42% |
| CYP2D6 inhibition | - | 0.8206 | 82.06% |
| CYP1A2 inhibition | - | 0.8321 | 83.21% |
| CYP2C8 inhibition | - | 0.9874 | 98.74% |
| CYP inhibitory promiscuity | - | 0.9791 | 97.91% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8792 | 87.92% |
| Skin irritation | - | 0.8521 | 85.21% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8638 | 86.38% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9675 | 96.75% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7832 | 78.32% |
| Acute Oral Toxicity (c) | IV | 0.4779 | 47.79% |
| Estrogen receptor binding | - | 0.7622 | 76.22% |
| Androgen receptor binding | - | 0.7442 | 74.42% |
| Thyroid receptor binding | - | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | - | 0.4849 | 48.49% |
| Aromatase binding | - | 0.8594 | 85.94% |
| PPAR gamma | - | 0.7594 | 75.94% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.9527 | 95.27% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.83% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.96% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.14% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.03% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.50% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.29% | 97.29% |
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 | 14734872 |
| LOTUS | LTS0066694 |
| wikiData | Q104246809 |