Nitrosporeusine B
| Internal ID | ad1abd49-7281-4588-95e7-106aed30d260 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives |
| IUPAC Name | S-[(3aR,6S,6aS)-6-hydroxy-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-3a-yl] 4-hydroxybenzenecarbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13NO5S/c16-8-3-1-7(2-4-8)12(19)21-14-6-5-9(17)10(14)11(18)15-13(14)20/h1-4,9-10,16-17H,5-6H2,(H,15,18,20)/t9-,10-,14+/m0/s1 |
| InChI Key | NVPUUGMGKVACBE-PKFCDNJMSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H13NO5S |
| Molecular Weight | 307.32 g/mol |
| Exact Mass | 307.05144369 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL4089158 |
| SCHEMBL17654079 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9220 | 92.20% |
| Caco-2 | - | 0.9041 | 90.41% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8393 | 83.93% |
| BSEP inhibitior | - | 0.7793 | 77.93% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.7693 | 76.93% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.8953 | 89.53% |
| CYP2C19 inhibition | - | 0.8740 | 87.40% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | - | 0.7512 | 75.12% |
| CYP2C8 inhibition | + | 0.6200 | 62.00% |
| CYP inhibitory promiscuity | - | 0.8605 | 86.05% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5306 | 53.06% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9357 | 93.57% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7955 | 79.55% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.6617 | 66.17% |
| Androgen receptor binding | + | 0.5800 | 58.00% |
| Thyroid receptor binding | - | 0.6227 | 62.27% |
| Glucocorticoid receptor binding | + | 0.6340 | 63.40% |
| Aromatase binding | + | 0.5830 | 58.30% |
| PPAR gamma | + | 0.7745 | 77.45% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6018 | 60.18% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.56% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.81% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.87% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.75% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.89% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.85% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.78% | 85.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.53% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.51% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.45% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.90% | 93.04% |
| CHEMBL268 | P43235 | Cathepsin K | 81.73% | 96.85% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.65% | 99.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.08% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
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 | 72697326 |
| LOTUS | LTS0185318 |
| wikiData | Q77280518 |