(1S,10R,13S,15R)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
| Internal ID | f7a4beff-3949-4ec5-8a00-cee152377e95 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones |
| IUPAC Name | (1S,10R,13S,15R)-1-hydroxy-10-methyl-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) | CC1C(=O)N2C3N1C(=O)C(CC3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O |
| SMILES (Isomeric) | C[C@@H]1C(=O)N2[C@H]3N1C(=O)[C@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O |
| InChI | InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22+/m1/s1 |
| InChI Key | GEURDGODABUDHB-SLFNRPLXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H18N4O4 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13280507 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,10R,13S,15R)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bc72cd30-8581-11ee-ab1c-d5383e98fa9a.jpg "2D Structure of (1S,10R,13S,15R)-1-hydroxy-10-methyl-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 | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.6887 | 68.87% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8493 | 84.93% |
| BSEP inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein inhibitior | + | 0.5996 | 59.96% |
| P-glycoprotein substrate | - | 0.5142 | 51.42% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8792 | 87.92% |
| CYP2C9 inhibition | - | 0.5513 | 55.13% |
| CYP2C19 inhibition | - | 0.8367 | 83.67% |
| CYP2D6 inhibition | - | 0.8498 | 84.98% |
| CYP1A2 inhibition | - | 0.8350 | 83.50% |
| CYP2C8 inhibition | - | 0.6037 | 60.37% |
| CYP inhibitory promiscuity | - | 0.8537 | 85.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9884 | 98.84% |
| Skin irritation | - | 0.8266 | 82.66% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6284 | 62.84% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9003 | 90.03% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5541 | 55.41% |
| Acute Oral Toxicity (c) | III | 0.5426 | 54.26% |
| Estrogen receptor binding | + | 0.5523 | 55.23% |
| Androgen receptor binding | + | 0.6913 | 69.13% |
| Thyroid receptor binding | + | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | + | 0.6485 | 64.85% |
| Aromatase binding | - | 0.5099 | 50.99% |
| PPAR gamma | + | 0.5376 | 53.76% |
| Honey bee toxicity | - | 0.8949 | 89.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4491 | 44.91% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 93.77% | 98.46% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.59% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.07% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.06% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.90% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.50% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.70% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.23% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.32% | 93.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.82% | 100.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.38% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.15% | 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 | 46208375 |
| LOTUS | LTS0126445 |
| wikiData | Q105007341 |