Leucettamine A
| Internal ID | d117a594-c255-4815-a56f-43bcf2c1d1d0 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine |
| SMILES (Canonical) | CN1C(=C(N=C1N)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | CN1C(=C(N=C1N)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22) |
| InChI Key | CHUHMZZQHYOKBF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H19N3O4 |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.13755610 g/mol |
| Topological Polar Surface Area (TPSA) | 80.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| JA69V91QCF |
| 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine |
| RefChem:153048 |
| 151124-32-2 |
| UNII-JA69V91QCF |
| CHEMBL111825 |
| 147395-95-7 |
| 4,5-Bis(1,3-benzodioxol-5-ylmethyl)-1-methyl-imidazol-2-amine |
| 1H-Imidazol-2-amine, 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methyl- |
| SCHEMBL29711185 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.5317 | 53.17% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4251 | 42.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9506 | 95.06% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | + | 0.7350 | 73.50% |
| P-glycoprotein substrate | - | 0.7186 | 71.86% |
| CYP3A4 substrate | - | 0.5805 | 58.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | + | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.7479 | 74.79% |
| CYP2C19 inhibition | + | 0.6477 | 64.77% |
| CYP2D6 inhibition | + | 0.6434 | 64.34% |
| CYP1A2 inhibition | + | 0.6583 | 65.83% |
| CYP2C8 inhibition | - | 0.8956 | 89.56% |
| CYP inhibitory promiscuity | + | 0.8666 | 86.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4362 | 43.62% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9524 | 95.24% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8634 | 86.34% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8604 | 86.04% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7114 | 71.14% |
| Acute Oral Toxicity (c) | III | 0.6539 | 65.39% |
| Estrogen receptor binding | + | 0.9308 | 93.08% |
| Androgen receptor binding | + | 0.7121 | 71.21% |
| Thyroid receptor binding | + | 0.7722 | 77.22% |
| Glucocorticoid receptor binding | + | 0.7142 | 71.42% |
| Aromatase binding | + | 0.7581 | 75.81% |
| PPAR gamma | + | 0.8358 | 83.58% |
| Honey bee toxicity | - | 0.8967 | 89.67% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3911 | Q15722 | Leukotriene B4 receptor 1 |
750 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.20% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.12% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.96% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.27% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.86% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.01% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.68% | 95.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.17% | 93.65% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.01% | 80.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.82% | 92.62% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.56% | 92.51% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.91% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.15% | 87.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.04% | 85.30% |
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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| PubChem | 10021742 |
| LOTUS | LTS0176854 |
| wikiData | Q104959304 |