Clausenawalline G
| Internal ID | eba6a70a-7480-4b1b-b93f-4e2f3c0207c1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | methyl 1,6-dihydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate |
| SMILES (Canonical) | CC(=CCC1=C(C=CC2=C1C3=C(N2)C(=CC(=C3)C(=O)OC)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC2=C1C3=C(N2)C(=CC(=C3)C(=O)OC)O)O)C |
| InChI | InChI=1S/C19H19NO4/c1-10(2)4-5-12-15(21)7-6-14-17(12)13-8-11(19(23)24-3)9-16(22)18(13)20-14/h4,6-9,20-22H,5H2,1-3H3 |
| InChI Key | XYOGEVAARAVQHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19NO4 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 82.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.6862 | 68.62% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5807 | 58.07% |
| OATP2B1 inhibitior | + | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.9123 | 91.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8264 | 82.64% |
| P-glycoprotein inhibitior | - | 0.7451 | 74.51% |
| P-glycoprotein substrate | - | 0.6891 | 68.91% |
| CYP3A4 substrate | + | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | - | 0.6163 | 61.63% |
| CYP2C9 inhibition | + | 0.6106 | 61.06% |
| CYP2C19 inhibition | + | 0.5180 | 51.80% |
| CYP2D6 inhibition | - | 0.6730 | 67.30% |
| CYP1A2 inhibition | + | 0.8367 | 83.67% |
| CYP2C8 inhibition | + | 0.6208 | 62.08% |
| CYP inhibitory promiscuity | + | 0.8992 | 89.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | + | 0.5285 | 52.85% |
| Skin irritation | - | 0.8232 | 82.32% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5932 | 59.32% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7806 | 78.06% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.8816 | 88.16% |
| Androgen receptor binding | + | 0.6265 | 62.65% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | + | 0.8737 | 87.37% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.8241 | 82.41% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 99.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.27% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.45% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.02% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.04% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.20% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.91% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.80% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.33% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.36% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.49% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.46% | 94.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.34% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.96% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.32% | 97.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.77% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.26% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.98% | 94.33% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.49% | 93.24% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.12% | 91.79% |
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