Benzomalvin C
| Internal ID | 3679110f-b8c0-4c1a-9476-73a4ed62c69e |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | 6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione |
| SMILES (Canonical) | CN1C(=O)C2=CC=CC=C2N3C(=O)C4=CC=CC=C4N=C3C15C(O5)C6=CC=CC=C6 |
| SMILES (Isomeric) | CN1C(=O)C2=CC=CC=C2N3C(=O)C4=CC=CC=C4N=C3C15C(O5)C6=CC=CC=C6 |
| InChI | InChI=1S/C24H17N3O3/c1-26-21(28)17-12-6-8-14-19(17)27-22(29)16-11-5-7-13-18(16)25-23(27)24(26)20(30-24)15-9-3-2-4-10-15/h2-14,20H,1H3 |
| InChI Key | TWDKBDSVUUKABK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H17N3O3 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 65.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 157047-98-8 |
| 6/'-methyl-3-phenylspiro[oxirane-2,7/'-quinazolino[3,2-a][1,4]benzodiazepine]-5/',13/'-dione |
| Benzomalvin C_120256 |
| 6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione |
| 6'-methyl-3-phenyl-13'h-spiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'h)-dione |
| DTXSID40935600 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.7269 | 72.69% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6780 | 67.80% |
| OATP2B1 inhibitior | - | 0.7081 | 70.81% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4541 | 45.41% |
| P-glycoprotein inhibitior | + | 0.6852 | 68.52% |
| P-glycoprotein substrate | - | 0.7913 | 79.13% |
| CYP3A4 substrate | + | 0.6587 | 65.87% |
| CYP2C9 substrate | + | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.7012 | 70.12% |
| CYP2C9 inhibition | + | 0.6016 | 60.16% |
| CYP2C19 inhibition | - | 0.5107 | 51.07% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | + | 0.6741 | 67.41% |
| CYP2C8 inhibition | + | 0.5215 | 52.15% |
| CYP inhibitory promiscuity | - | 0.8256 | 82.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5931 | 59.31% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.8101 | 81.01% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5705 | 57.05% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6080 | 60.80% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5143 | 51.43% |
| Acute Oral Toxicity (c) | III | 0.5154 | 51.54% |
| Estrogen receptor binding | + | 0.7273 | 72.73% |
| Androgen receptor binding | + | 0.6068 | 60.68% |
| Thyroid receptor binding | + | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | + | 0.7376 | 73.76% |
| Aromatase binding | + | 0.7200 | 72.00% |
| PPAR gamma | + | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4825 | 48.25% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.80% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.20% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.67% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.80% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 92.18% | 80.78% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 92.03% | 98.46% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.99% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.25% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.50% | 92.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.22% | 85.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.95% | 93.65% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.89% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 84.41% | 87.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.40% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.09% | 99.15% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.02% | 96.67% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.96% | 95.72% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.92% | 93.40% |
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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| PubChem | 190865 |
| LOTUS | LTS0135318 |
| wikiData | Q82911676 |