Nannochelin A
| Internal ID | d033334c-0c7e-4b3c-b171-2d530cbe73c7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[2-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/b21-19+,22-20+/t29-,30-/m0/s1 |
| InChI Key | PLSKKAXSAYSCJS-HTPZWQEUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C38H48N4O13 |
| Molecular Weight | 768.80 g/mol |
| Exact Mass | 768.32178760 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 23 |
| 2-hydroxy-4-(((2S)-6-(hydroxy-((E)-3-phenylprop-2-enoyl)amino)-1-methoxy-1-oxohexan-2-yl)amino)-2-(2-(((2S)-6-(hydroxy-((E)-3-phenylprop-2-enoyl)amino)-1-methoxy-1-oxohexan-2-yl)amino)-2-oxoethyl)-4-oxobutanoic acid |
| 2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[2-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoic acid |
| RefChem:164527 |
| 133705-25-6 |
| L-Lysine, N2,N2'-(3-carboxy-3-hydroxy-1,5-dioxo-1,5-pentanediyl)bis(N6-hydroxy-N6-(1-oxo-3-phenyl-2-propenyl)-, 1,1'-dimethyl ester |
| CHEMBL303290 |
| orb1695967 |
| SCHEMBL29855392 |
| CHEBI:210788 |
| AKOS040753207 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7214 | 72.14% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8019 | 80.19% |
| OATP2B1 inhibitior | + | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | + | 0.9439 | 94.39% |
| P-glycoprotein inhibitior | + | 0.7752 | 77.52% |
| P-glycoprotein substrate | - | 0.5934 | 59.34% |
| CYP3A4 substrate | + | 0.6489 | 64.89% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.6158 | 61.58% |
| CYP2C9 inhibition | - | 0.7406 | 74.06% |
| CYP2C19 inhibition | - | 0.7048 | 70.48% |
| CYP2D6 inhibition | - | 0.8382 | 83.82% |
| CYP1A2 inhibition | - | 0.8409 | 84.09% |
| CYP2C8 inhibition | - | 0.5726 | 57.26% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5324 | 53.24% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8517 | 85.17% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6853 | 68.53% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | + | 0.8223 | 82.23% |
| Androgen receptor binding | + | 0.8245 | 82.45% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.7086 | 70.86% |
| Aromatase binding | + | 0.5348 | 53.48% |
| PPAR gamma | + | 0.6936 | 69.36% |
| Honey bee toxicity | - | 0.8650 | 86.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5009 | 50.09% |
| Fish aquatic toxicity | + | 0.9315 | 93.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.58% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.18% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.07% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.45% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 88.13% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.50% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.44% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.02% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
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 | 11814693 |
| LOTUS | LTS0149111 |
| wikiData | Q105211188 |