(2S,6R)-diamino-(5R,7)-dihydroxyheptanoic acid
| Internal ID | 1eae0072-2d44-4c20-96a7-b257bd474593 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S,5R,6R)-2,6-diamino-5,7-dihydroxyheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H16N2O4/c8-4(7(12)13)1-2-6(11)5(9)3-10/h4-6,10-11H,1-3,8-9H2,(H,12,13)/t4-,5+,6+/m0/s1 |
| InChI Key | FYKBJIJHQDFVCI-KVQBGUIXSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C7H16N2O4 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| (2S,6R)-diamino-(5R,7)-dihydroxyheptanoic acid |
| DADH-HA |
| GLXC-25996 |
| (2S,6R)-Diamino-(5R,7)-dihydroxy-heptanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6398 | 63.98% |
| Caco-2 | - | 0.9639 | 96.39% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6042 | 60.42% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9727 | 97.27% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9571 | 95.71% |
| P-glycoprotein inhibitior | - | 0.9803 | 98.03% |
| P-glycoprotein substrate | - | 0.9690 | 96.90% |
| CYP3A4 substrate | - | 0.7365 | 73.65% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.7558 | 75.58% |
| CYP3A4 inhibition | - | 0.8856 | 88.56% |
| CYP2C9 inhibition | - | 0.9308 | 93.08% |
| CYP2C19 inhibition | - | 0.9319 | 93.19% |
| CYP2D6 inhibition | - | 0.7828 | 78.28% |
| CYP1A2 inhibition | - | 0.7685 | 76.85% |
| CYP2C8 inhibition | - | 0.9854 | 98.54% |
| CYP inhibitory promiscuity | - | 0.9803 | 98.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7400 | 74.00% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.6280 | 62.80% |
| Skin irritation | - | 0.8566 | 85.66% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7587 | 75.87% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9531 | 95.31% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8555 | 85.55% |
| Acute Oral Toxicity (c) | IV | 0.6053 | 60.53% |
| Estrogen receptor binding | - | 0.7622 | 76.22% |
| Androgen receptor binding | - | 0.8135 | 81.35% |
| Thyroid receptor binding | - | 0.7687 | 76.87% |
| Glucocorticoid receptor binding | - | 0.5795 | 57.95% |
| Aromatase binding | - | 0.8519 | 85.19% |
| PPAR gamma | - | 0.8193 | 81.93% |
| Honey bee toxicity | - | 0.9711 | 97.11% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.9500 | 95.00% |
| Fish aquatic toxicity | - | 0.9332 | 93.32% |
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 | 99.62% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.27% | 92.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.24% | 97.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.69% | 86.92% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.14% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.23% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 121514024 |
| LOTUS | LTS0093633 |
| wikiData | Q105004529 |