Versiquinazoline H
| Internal ID | d1980f6e-204b-4f45-8c59-eb6e816ae3b3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones |
| IUPAC Name | (1S,10R,13S,15S)-10-butan-2-yl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24N4O4/c1-3-14(2)20-23(32)28-18-11-7-5-9-16(18)25(33)12-19(22(31)29(20)24(25)28)27-13-26-17-10-6-4-8-15(17)21(27)30/h4-11,13-14,19-20,24,33H,3,12H2,1-2H3/t14?,19-,20+,24+,25-/m0/s1 |
| InChI Key | UUHMOOKGLMRCGV-CGHGEPKVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24N4O4 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.17975526 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:194102 |
| CHEBI:206135 |
| (1S,10R,13S,15S)-10-butan-2-yl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.6606 | 66.06% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5806 | 58.06% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8743 | 87.43% |
| BSEP inhibitior | + | 0.9424 | 94.24% |
| P-glycoprotein inhibitior | + | 0.8153 | 81.53% |
| P-glycoprotein substrate | + | 0.6049 | 60.49% |
| CYP3A4 substrate | + | 0.6420 | 64.20% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.8975 | 89.75% |
| CYP2C9 inhibition | - | 0.5438 | 54.38% |
| CYP2C19 inhibition | - | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | + | 0.4562 | 45.62% |
| CYP inhibitory promiscuity | - | 0.7184 | 71.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5494 | 54.94% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | - | 0.8221 | 82.21% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4474 | 44.74% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8852 | 88.52% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6723 | 67.23% |
| Acute Oral Toxicity (c) | III | 0.5401 | 54.01% |
| Estrogen receptor binding | + | 0.5857 | 58.57% |
| Androgen receptor binding | + | 0.6432 | 64.32% |
| Thyroid receptor binding | + | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | + | 0.6956 | 69.56% |
| Aromatase binding | - | 0.4860 | 48.60% |
| PPAR gamma | + | 0.5408 | 54.08% |
| Honey bee toxicity | - | 0.8635 | 86.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7830 | 78.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.74% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.03% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 90.30% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.57% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.89% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.60% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.98% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.53% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.40% | 100.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.90% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589638 |
| LOTUS | LTS0183033 |
| wikiData | Q105279328 |