Brevianamide Y
| Internal ID | 98d134b4-a702-4a4b-ad0d-6a7b7fd4507f |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1'S,3S,7'S,9'R)-10',10'-dimethylspiro[1H-indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione |
| SMILES (Canonical) | CC1(C2CC34CCCN3C(=O)C2(CC15C6=CC=CC=C6NC5=O)NC4=O)C |
| SMILES (Isomeric) | CC1([C@H]2C[C@]34CCCN3C(=O)[C@@]2(C[C@@]15C6=CC=CC=C6NC5=O)NC4=O)C |
| InChI | InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)21(14,23-15(19)25)11-20(18)12-6-3-4-7-13(12)22-16(20)26/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,22,26)(H,23,25)/t14-,19+,20+,21+/m1/s1 |
| InChI Key | PZTOWERCGLXQSU-LYARXQMPSA-N |
| Popularity | 0 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 | 1.20 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.7101 | 71.01% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5914 | 59.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6814 | 68.14% |
| BSEP inhibitior | - | 0.6856 | 68.56% |
| P-glycoprotein inhibitior | - | 0.7371 | 73.71% |
| P-glycoprotein substrate | + | 0.5180 | 51.80% |
| CYP3A4 substrate | + | 0.6330 | 63.30% |
| CYP2C9 substrate | - | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.7983 | 79.83% |
| CYP2C9 inhibition | - | 0.6642 | 66.42% |
| CYP2C19 inhibition | - | 0.6650 | 66.50% |
| CYP2D6 inhibition | - | 0.7650 | 76.50% |
| CYP1A2 inhibition | - | 0.8967 | 89.67% |
| CYP2C8 inhibition | - | 0.8152 | 81.52% |
| CYP inhibitory promiscuity | - | 0.7662 | 76.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6788 | 67.88% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9964 | 99.64% |
| Skin irritation | - | 0.8111 | 81.11% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7683 | 76.83% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8760 | 87.60% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6302 | 63.02% |
| Acute Oral Toxicity (c) | III | 0.5836 | 58.36% |
| Estrogen receptor binding | + | 0.5644 | 56.44% |
| Androgen receptor binding | + | 0.7566 | 75.66% |
| Thyroid receptor binding | + | 0.5472 | 54.72% |
| Glucocorticoid receptor binding | - | 0.5643 | 56.43% |
| Aromatase binding | + | 0.7250 | 72.50% |
| PPAR gamma | + | 0.5970 | 59.70% |
| Honey bee toxicity | - | 0.8545 | 85.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9216 | 92.16% |
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 | 97.63% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.00% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.34% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.22% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.15% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.96% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.63% | 95.88% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.67% | 85.49% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.58% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.31% | 90.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.16% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.87% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.96% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.80% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.15% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101435068 |
| LOTUS | LTS0049955 |
| wikiData | Q105217115 |