2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
| Internal ID | dd3751e9-ae00-4430-92c7-31266b59cda4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
| SMILES (Canonical) | CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O |
| SMILES (Isomeric) | CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O |
| InChI | InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28) |
| InChI Key | ZZIKIHCNFWXKDY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H39NO6 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
| FT-0672574 |
| amino-3,4-di-hydroxy-2-hydroxymethyl-14-oxo-6-eicosenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7482 | 74.82% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5484 | 54.84% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8097 | 80.97% |
| OATP1B3 inhibitior | + | 0.8976 | 89.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8433 | 84.33% |
| P-glycoprotein inhibitior | - | 0.7025 | 70.25% |
| P-glycoprotein substrate | - | 0.7781 | 77.81% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.8047 | 80.47% |
| CYP2C9 inhibition | - | 0.8584 | 85.84% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.7424 | 74.24% |
| CYP1A2 inhibition | + | 0.5138 | 51.38% |
| CYP2C8 inhibition | - | 0.7518 | 75.18% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.8272 | 82.72% |
| Skin corrosion | - | 0.9693 | 96.93% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5108 | 51.08% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6452 | 64.52% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7087 | 70.87% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9262 | 92.62% |
| Acute Oral Toxicity (c) | III | 0.5601 | 56.01% |
| Estrogen receptor binding | + | 0.5712 | 57.12% |
| Androgen receptor binding | - | 0.5720 | 57.20% |
| Thyroid receptor binding | - | 0.5272 | 52.72% |
| Glucocorticoid receptor binding | - | 0.5377 | 53.77% |
| Aromatase binding | - | 0.6695 | 66.95% |
| PPAR gamma | + | 0.5565 | 55.65% |
| Honey bee toxicity | - | 0.9599 | 95.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6005 | 60.05% |
| Fish aquatic toxicity | + | 0.6812 | 68.12% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 99.17% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.27% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.70% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.74% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.45% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.33% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.79% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.10% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.85% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.34% | 93.31% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.55% | 97.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.50% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.65% | 95.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.23% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.01% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.71% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.53% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.47% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.35% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 301119 |
| LOTUS | LTS0025592 |
| wikiData | Q104202956 |