Dehydroevodiamine
| Internal ID | 71c6bd63-85a9-47ef-9378-ee16aafc4f80 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3 |
| InChI Key | VXHNSVKJHXSKKM-UHFFFAOYSA-N |
| Popularity | 55 references in papers |
| Molecular Formula | C19H15N3O |
| Molecular Weight | 301.30 g/mol |
| Exact Mass | 301.121512110 g/mol |
| Topological Polar Surface Area (TPSA) | 35.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 67909-49-3 |
| 14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-14-ium-13-ide |
| 14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]-pyrido[2,1-b]quinazolin-14-ium-13-ide |
| Evodiamine, dehydro- |
| 8NT3HW64V9 |
| GLXC-14697 |
| HMS3885I06 |
| HY-N2106 |
| AKOS016010126 |
| CCG-267480 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.9234 | 92.34% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7060 | 70.60% |
| OATP2B1 inhibitior | - | 0.6972 | 69.72% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6428 | 64.28% |
| BSEP inhibitior | + | 0.9012 | 90.12% |
| P-glycoprotein inhibitior | - | 0.6449 | 64.49% |
| P-glycoprotein substrate | - | 0.7015 | 70.15% |
| CYP3A4 substrate | + | 0.5787 | 57.87% |
| CYP2C9 substrate | + | 0.6239 | 62.39% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | + | 0.5872 | 58.72% |
| CYP2C9 inhibition | - | 0.5424 | 54.24% |
| CYP2C19 inhibition | - | 0.5713 | 57.13% |
| CYP2D6 inhibition | - | 0.8189 | 81.89% |
| CYP1A2 inhibition | + | 0.7514 | 75.14% |
| CYP2C8 inhibition | - | 0.9098 | 90.98% |
| CYP inhibitory promiscuity | + | 0.7588 | 75.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6257 | 62.57% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9933 | 99.33% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6863 | 68.63% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7028 | 70.28% |
| Acute Oral Toxicity (c) | III | 0.5260 | 52.60% |
| Estrogen receptor binding | + | 0.9672 | 96.72% |
| Androgen receptor binding | + | 0.5650 | 56.50% |
| Thyroid receptor binding | + | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | + | 0.6301 | 63.01% |
| Aromatase binding | + | 0.8482 | 84.82% |
| PPAR gamma | + | 0.6195 | 61.95% |
| Honey bee toxicity | - | 0.9219 | 92.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6765 | 67.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.27% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.80% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.52% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.92% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.04% | 96.25% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.96% | 98.46% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.89% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.77% | 96.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.26% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.23% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.29% | 98.75% |
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 | 9817839 |
| LOTUS | LTS0053400 |
| wikiData | Q104250291 |