aurantiomide B
| Internal ID | db566aae-d40c-4950-8ea1-2c5846977908 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-[(1R,4S)-1-hydroxy-1-(2-methylpropyl)-3,6-dioxo-2,4-dihydropyrazino[2,1-b]quinazolin-4-yl]propanamide |
| SMILES (Canonical) | CC(C)CC1(C2=NC3=CC=CC=C3C(=O)N2C(C(=O)N1)CCC(=O)N)O |
| SMILES (Isomeric) | CC(C)C[C@]1(C2=NC3=CC=CC=C3C(=O)N2[C@H](C(=O)N1)CCC(=O)N)O |
| InChI | InChI=1S/C18H22N4O4/c1-10(2)9-18(26)17-20-12-6-4-3-5-11(12)16(25)22(17)13(15(24)21-18)7-8-14(19)23/h3-6,10,13,26H,7-9H2,1-2H3,(H2,19,23)(H,21,24)/t13-,18+/m0/s1 |
| InChI Key | VZHFOIYILDANRZ-SCLBCKFNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22N4O4 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.16410520 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL227765 |
| DTXSID801045598 |
| 3-[(1R,4S)-1-hydroxy-1-(2-methylpropyl)-3,6-dioxo-2,4-dihydropyrazino[2,1-b]quinazolin-4-yl]propanamide |
| 915190-84-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.6464 | 64.64% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6117 | 61.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8139 | 81.39% |
| BSEP inhibitior | + | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | - | 0.7244 | 72.44% |
| P-glycoprotein substrate | + | 0.5268 | 52.68% |
| CYP3A4 substrate | + | 0.6018 | 60.18% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8333 | 83.33% |
| CYP2C9 inhibition | - | 0.7821 | 78.21% |
| CYP2C19 inhibition | - | 0.6943 | 69.43% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.6720 | 67.20% |
| CYP2C8 inhibition | + | 0.4649 | 46.49% |
| CYP inhibitory promiscuity | - | 0.8281 | 82.81% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9967 | 99.67% |
| Skin irritation | - | 0.8173 | 81.73% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4049 | 40.49% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7179 | 71.79% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8361 | 83.61% |
| Acute Oral Toxicity (c) | III | 0.6020 | 60.20% |
| Estrogen receptor binding | - | 0.5059 | 50.59% |
| Androgen receptor binding | + | 0.5225 | 52.25% |
| Thyroid receptor binding | - | 0.5849 | 58.49% |
| Glucocorticoid receptor binding | + | 0.5946 | 59.46% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | + | 0.6889 | 68.89% |
| Honey bee toxicity | - | 0.9040 | 90.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6344 | 63.44% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.69% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.05% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.56% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.60% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.31% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.72% | 96.00% |
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 | 16680721 |
| LOTUS | LTS0164425 |
| wikiData | Q77380848 |