Kikumycin A
| Internal ID | 6d9d450d-3187-42bf-b6d8-cf2702022559 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1CC(=NC1C(=O)NC2=CNC(=C2)C(=O)NC=CC(=N)N)N |
| SMILES (Isomeric) | C1CC(=NC1C(=O)NC2=CNC(=C2)C(=O)N/C=C/C(=N)N)N |
| InChI | InChI=1S/C13H17N7O2/c14-10(15)3-4-17-12(21)9-5-7(6-18-9)19-13(22)8-1-2-11(16)20-8/h3-6,8,18H,1-2H2,(H3,14,15)(H2,16,20)(H,17,21)(H,19,22)/b4-3+ |
| InChI Key | LQPIARFCQJVRNW-ONEGZZNKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H17N7O2 |
| Molecular Weight | 303.32 g/mol |
| Exact Mass | 303.14437281 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -0.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 37913-77-2 |
| 1H-Pyrrole-2-carboxamide, 4-[[(5-amino-3,4-dihydro-2H-pyrrol-2-yl)carbonyl]amino]-N-(3-amino-3-imino-1-propenyl)- |
| Tan 868 B |
| 1H-Pyrrole-2-carboxamide, 4-(((5-amino-3,4-dihydro-2H-pyrrol-2-yl)carbonyl)amino)-N-(3-amino-3-imino-1-propenyl)- |
| TAN-868B |
| LQPIARFCQJVRNW-ONEGZZNKSA-N |
| 1H-Pyrrole-2-carboxamide, 4-[[(5-imino-2-pyrrolidinyl)carbony]lamino]-N-(3-amino-3-imino-1-propenyl)- |
| N-(3-Amino-3-imino-1-propenyl)-4-([(5-imino-2-pyrrolidinyl)carbonyl]amino)-1H-pyrrole-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.8028 | 80.28% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.3401 | 34.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8111 | 81.11% |
| P-glycoprotein inhibitior | - | 0.8326 | 83.26% |
| P-glycoprotein substrate | + | 0.5678 | 56.78% |
| CYP3A4 substrate | + | 0.5682 | 56.82% |
| CYP2C9 substrate | - | 0.7757 | 77.57% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.6252 | 62.52% |
| CYP2C9 inhibition | - | 0.8216 | 82.16% |
| CYP2C19 inhibition | - | 0.8362 | 83.62% |
| CYP2D6 inhibition | - | 0.8809 | 88.09% |
| CYP1A2 inhibition | - | 0.7088 | 70.88% |
| CYP2C8 inhibition | - | 0.6189 | 61.89% |
| CYP inhibitory promiscuity | - | 0.9006 | 90.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5551 | 55.51% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9919 | 99.19% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6140 | 61.40% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8729 | 87.29% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7107 | 71.07% |
| Acute Oral Toxicity (c) | III | 0.6284 | 62.84% |
| Estrogen receptor binding | - | 0.4809 | 48.09% |
| Androgen receptor binding | + | 0.6219 | 62.19% |
| Thyroid receptor binding | + | 0.7982 | 79.82% |
| Glucocorticoid receptor binding | + | 0.5998 | 59.98% |
| Aromatase binding | + | 0.7874 | 78.74% |
| PPAR gamma | + | 0.7757 | 77.57% |
| Honey bee toxicity | - | 0.8535 | 85.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.9043 | 90.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.14% | 92.94% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 88.46% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.29% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.91% | 95.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.89% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.78% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL3835 | P51955 | Serine/threonine-protein kinase NEK2 | 83.89% | 80.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.56% | 80.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.89% | 98.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.37% | 91.19% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.51% | 97.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.47% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 80.10% | 82.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135616733 |
| LOTUS | LTS0171035 |
| wikiData | Q105155653 |