Conflamide I
| Internal ID | 7714739f-474c-42bc-b7dc-3642e35f925d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | ethyl (2S)-2,5-bis[(2S)-butan-2-yl]-3-hydroxy-6-oxo-1,3,4-oxadiazine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)21-14(10(5)7-2,16(19)15-11)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3/t9-,10-,14-/m0/s1 |
| InChI Key | BRMWWPSDPHSCIF-BHDSKKPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24N2O5 |
| Molecular Weight | 300.35 g/mol |
| Exact Mass | 300.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| ethyl (2S)-2,5-bis[(2S)-butan-2-yl]-3-hydroxy-6-oxo-1,3,4-oxadiazine-2-carboxylate |
| ethyl (2S)-2,5-bis((2S)-butan-2-yl)-3-hydroxy-6-oxo-1,3,4-oxadiazine-2-carboxylate |
| Ethyl (2S)-2,5-bis((2S)-butan-2-yl)-3-hydroxy-6-oxo-3,6-dihydro-2H-1,3,4-oxadiazine-2-carboxylic acid |
| Ethyl (2S)-2,5-bis[(2S)-butan-2-yl]-3-hydroxy-6-oxo-3,6-dihydro-2H-1,3,4-oxadiazine-2-carboxylic acid |
| RefChem:127702 |
| CHEBI:219252 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7397 | 73.97% |
| Caco-2 | + | 0.6846 | 68.46% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6314 | 63.14% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7724 | 77.24% |
| P-glycoprotein inhibitior | - | 0.8197 | 81.97% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | + | 0.5415 | 54.15% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.7296 | 72.96% |
| CYP2C9 inhibition | - | 0.7215 | 72.15% |
| CYP2C19 inhibition | - | 0.7427 | 74.27% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.8132 | 81.32% |
| CYP2C8 inhibition | - | 0.8786 | 87.86% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4799 | 47.99% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8749 | 87.49% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5310 | 53.10% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5859 | 58.59% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7049 | 70.49% |
| Acute Oral Toxicity (c) | III | 0.5502 | 55.02% |
| Estrogen receptor binding | - | 0.6255 | 62.55% |
| Androgen receptor binding | - | 0.4851 | 48.51% |
| Thyroid receptor binding | + | 0.6680 | 66.80% |
| Glucocorticoid receptor binding | - | 0.5149 | 51.49% |
| Aromatase binding | - | 0.5502 | 55.02% |
| PPAR gamma | - | 0.6596 | 65.96% |
| Honey bee toxicity | - | 0.9112 | 91.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | - | 0.4036 | 40.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.40% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.80% | 94.73% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.77% | 96.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.90% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.55% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591463 |
| LOTUS | LTS0206101 |
| wikiData | Q104944914 |