1-Amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid
| Internal ID | f734f2e0-879a-4323-88ff-de16bb8fcc1c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H12N4O2/c7-5(8)10-2-3-1-6(3,9)4(11)12/h3H,1-2,9H2,(H,11,12)(H4,7,8,10) |
| InChI Key | UKJXPTCZTCDPQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H12N4O2 |
| Molecular Weight | 172.19 g/mol |
| Exact Mass | 172.09602564 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -1.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-Amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1-amino-2-diaminomethylideneaminomethylcyclopropane-1-carboxylic-acid.jpg "2D Structure of 1-Amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8465 | 84.65% |
| Caco-2 | - | 0.9439 | 94.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6160 | 61.60% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9651 | 96.51% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein inhibitior | - | 0.9928 | 99.28% |
| P-glycoprotein substrate | - | 0.9109 | 91.09% |
| CYP3A4 substrate | - | 0.6065 | 60.65% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.7701 | 77.01% |
| CYP3A4 inhibition | - | 0.8546 | 85.46% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.8634 | 86.34% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | - | 0.7794 | 77.94% |
| CYP2C8 inhibition | - | 0.9351 | 93.51% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.7826 | 78.26% |
| Skin irritation | - | 0.7387 | 73.87% |
| Skin corrosion | - | 0.8989 | 89.89% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8335 | 83.35% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5139 | 51.39% |
| skin sensitisation | - | 0.7979 | 79.79% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6422 | 64.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.4223 | 42.23% |
| Estrogen receptor binding | - | 0.8772 | 87.72% |
| Androgen receptor binding | - | 0.7406 | 74.06% |
| Thyroid receptor binding | - | 0.7107 | 71.07% |
| Glucocorticoid receptor binding | - | 0.7371 | 73.71% |
| Aromatase binding | - | 0.7363 | 73.63% |
| PPAR gamma | - | 0.6780 | 67.80% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.5317 | 53.17% |
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 | 97.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.93% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.37% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.12% | 97.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.60% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.86% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13644548 |
| LOTUS | LTS0116178 |
| wikiData | Q105274622 |