Versiquinazoline J
| Internal ID | 86991ddb-3ba0-414b-87b1-b82448474226 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones |
| IUPAC Name | (1S,9R,14S)-2,11-dimethoxy-14-methyl-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25N3O4/c1-7-19(3,4)20-12-16(27-5)18(26)23-13(2)17(25)22-21(20,23)24(28-6)15-11-9-8-10-14(15)20/h7-13H,1H2,2-6H3,(H,22,25)/t13-,20-,21-/m0/s1 |
| InChI Key | LGGAWFXKLUZYBW-ZEWGMFERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H25N3O4 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (1S,9R,14S)-2,11-dimethoxy-14-methyl-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione |
| (1S,9R,14S)-2,11-dimethoxy-14-methyl-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo(7.7.0.01,13.03,8)hexadeca-3,5,7,10-tetraene-12,15-dione |
| RefChem:194104 |
| CHEMBL4101579 |
| CHEBI:206086 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5032 | 50.32% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5177 | 51.77% |
| P-glycoprotein inhibitior | - | 0.4909 | 49.09% |
| P-glycoprotein substrate | - | 0.5989 | 59.89% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.5076 | 50.76% |
| CYP2C9 inhibition | - | 0.5555 | 55.55% |
| CYP2C19 inhibition | - | 0.5752 | 57.52% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.6483 | 64.83% |
| CYP2C8 inhibition | + | 0.4687 | 46.87% |
| CYP inhibitory promiscuity | - | 0.7208 | 72.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4384 | 43.84% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9353 | 93.53% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7193 | 71.93% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8550 | 85.50% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | III | 0.5480 | 54.80% |
| Estrogen receptor binding | + | 0.6294 | 62.94% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | + | 0.7215 | 72.15% |
| Glucocorticoid receptor binding | - | 0.4669 | 46.69% |
| Aromatase binding | + | 0.6244 | 62.44% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.6464 | 64.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9432 | 94.32% |
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 | 95.99% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.56% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.52% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.54% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.69% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.46% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.11% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.09% | 80.78% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.43% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132577620 |
| LOTUS | LTS0066094 |
| wikiData | Q105151332 |