Clavamycin D
| Internal ID | a151c1f7-014f-4d84-a91e-db4057668ed6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(13(20)21)11(18)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6-,8+,9+,10+,11?/m1/s1 |
| InChI Key | KGXPMPMWKPHJBD-BIWGYIBDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H21N3O6 |
| Molecular Weight | 315.32 g/mol |
| Exact Mass | 315.14303540 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| RefChem:937643 |
| (2S)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-3-hydroxy-3-((3R,5S)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-3-yl)propanoic acid |
| SCHEMBL29886293 |
| CHEBI:81033 |
| C17364 |
| Q27154992 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8224 | 82.24% |
| Caco-2 | - | 0.8457 | 84.57% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5843 | 58.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9322 | 93.22% |
| P-glycoprotein inhibitior | - | 0.8818 | 88.18% |
| P-glycoprotein substrate | + | 0.5088 | 50.88% |
| CYP3A4 substrate | + | 0.5058 | 50.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.9905 | 99.05% |
| CYP2C9 inhibition | - | 0.9186 | 91.86% |
| CYP2C19 inhibition | - | 0.8830 | 88.30% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.9136 | 91.36% |
| CYP2C8 inhibition | - | 0.9747 | 97.47% |
| CYP inhibitory promiscuity | - | 0.9964 | 99.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6104 | 61.04% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7075 | 70.75% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7756 | 77.56% |
| Acute Oral Toxicity (c) | III | 0.5739 | 57.39% |
| Estrogen receptor binding | + | 0.5537 | 55.37% |
| Androgen receptor binding | - | 0.5751 | 57.51% |
| Thyroid receptor binding | - | 0.6037 | 60.37% |
| Glucocorticoid receptor binding | - | 0.5366 | 53.66% |
| Aromatase binding | - | 0.6358 | 63.58% |
| PPAR gamma | + | 0.5463 | 54.63% |
| Honey bee toxicity | - | 0.9547 | 95.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.7189 | 71.89% |
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 | 98.54% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.39% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.27% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.97% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.70% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.84% | 95.58% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.53% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.00% | 90.17% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.94% | 80.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.27% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.72% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.83% | 97.06% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.52% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.17% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.87% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.57% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
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| PubChem | 46173892 |
| LOTUS | LTS0102030 |
| wikiData | Q27154992 |