Latonduine B
| Internal ID | f88bf165-5271-4fed-b308-7956e8017c0d |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | 12-amino-3,4-dibromo-7-oxo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-14-carboxylic acid |
| SMILES (Canonical) | C1C2=C(C3=C(C(=O)N1)NC(=C3Br)Br)C(=NC(=N2)N)C(=O)O |
| SMILES (Isomeric) | C1C2=C(C3=C(C(=O)N1)NC(=C3Br)Br)C(=NC(=N2)N)C(=O)O |
| InChI | InChI=1S/C11H7Br2N5O3/c12-5-4-3-2(16-11(14)18-7(3)10(20)21)1-15-9(19)6(4)17-8(5)13/h17H,1H2,(H,15,19)(H,20,21)(H2,14,16,18) |
| InChI Key | ARYHGXSLRQWMGE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H7Br2N5O3 |
| Molecular Weight | 417.01 g/mol |
| Exact Mass | 416.88951 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 12-Amino-3,4-dibromo-7-oxo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-14-carboxylic acid |
| Latonduine-B |
| SCHEMBL13042345 |
| GLXC-25265 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9219 | 92.19% |
| Caco-2 | - | 0.8171 | 81.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4152 | 41.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7338 | 73.38% |
| P-glycoprotein inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein substrate | - | 0.8145 | 81.45% |
| CYP3A4 substrate | - | 0.5449 | 54.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.9396 | 93.96% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8713 | 87.13% |
| CYP2D6 inhibition | - | 0.8940 | 89.40% |
| CYP1A2 inhibition | - | 0.6345 | 63.45% |
| CYP2C8 inhibition | - | 0.7798 | 77.98% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | + | 0.5390 | 53.90% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7973 | 79.73% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7409 | 74.09% |
| skin sensitisation | - | 0.8737 | 87.37% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5946 | 59.46% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | - | 0.5081 | 50.81% |
| Androgen receptor binding | - | 0.6787 | 67.87% |
| Thyroid receptor binding | + | 0.5774 | 57.74% |
| Glucocorticoid receptor binding | + | 0.6426 | 64.26% |
| Aromatase binding | + | 0.5713 | 57.13% |
| PPAR gamma | + | 0.7826 | 78.26% |
| Honey bee toxicity | - | 0.8758 | 87.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7088 | 70.88% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 98.04% | 95.72% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.70% | 85.30% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 92.84% | 91.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.18% | 99.23% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.20% | 95.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.41% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.68% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.62% | 93.24% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 86.53% | 90.48% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.12% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.09% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.01% | 94.75% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.62% | 95.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.02% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.54% | 91.11% |
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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| There are no matching plants. |
| PubChem | 21777285 |
| LOTUS | LTS0093227 |
| wikiData | Q104917643 |