Brevianamide B
| Internal ID | e1d2822c-32a4-4e56-b8f6-20c6e2bc9fe1 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1'S,2R,7'S,9'R)-10',10'-dimethylspiro[1H-indole-2,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21+/m1/s1 |
| InChI Key | MWOFPQAPILIIPR-LYARXQMPSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C21H23N3O3 |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.17394160 g/mol |
| Topological Polar Surface Area (TPSA) | 78.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Brevianamide B |
| NSC784316 |
| NSC-784316 |
| (1'S,2R,7'S,9'R)-10',10'-dimethylspiro[1H-indole-2,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | - | 0.7239 | 72.39% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6269 | 62.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9234 | 92.34% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7024 | 70.24% |
| P-glycoprotein substrate | + | 0.5110 | 51.10% |
| CYP3A4 substrate | + | 0.6376 | 63.76% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.8021 | 80.21% |
| CYP2C9 inhibition | - | 0.5610 | 56.10% |
| CYP2C19 inhibition | - | 0.5710 | 57.10% |
| CYP2D6 inhibition | - | 0.6333 | 63.33% |
| CYP1A2 inhibition | - | 0.8357 | 83.57% |
| CYP2C8 inhibition | - | 0.8070 | 80.70% |
| CYP inhibitory promiscuity | - | 0.5269 | 52.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6735 | 67.35% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9899 | 98.99% |
| Skin irritation | - | 0.8099 | 80.99% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7236 | 72.36% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6538 | 65.38% |
| Acute Oral Toxicity (c) | III | 0.5939 | 59.39% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | + | 0.7421 | 74.21% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.6363 | 63.63% |
| Aromatase binding | + | 0.6936 | 69.36% |
| PPAR gamma | + | 0.6526 | 65.26% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8602 | 86.02% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.55% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.74% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.80% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.68% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.01% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.19% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.26% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.81% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.24% | 96.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.50% | 92.97% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.27% | 85.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.70% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.69% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.36% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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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| There are no matching plants. |
| PubChem | 25163936 |
| LOTUS | LTS0009741 |
| wikiData | Q105173686 |