Armeniaspirol A
| Internal ID | ec757428-ae0a-4861-97d4-6233c5380dd9 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R)-3',4'-dichloro-7-hexyl-6-hydroxy-1'-methylspiro[1-benzofuran-2,5'-pyrrole]-2',3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19Cl2NO4/c1-3-4-5-6-7-10-12(22)9-8-11-14(10)25-18(16(11)23)15(20)13(19)17(24)21(18)2/h8-9,22H,3-7H2,1-2H3/t18-/m0/s1 |
| InChI Key | ZSUZJBBHPTXKIV-SFHVURJKSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C18H19Cl2NO4 |
| Molecular Weight | 384.20 g/mol |
| Exact Mass | 383.0691135 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Armeniaspirol A |
| Armeniaspirole A |
| SCHEMBL15848846 |
| BDBM50421230 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.6388 | 63.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5551 | 55.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7806 | 78.06% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | - | 0.6238 | 62.38% |
| P-glycoprotein inhibitior | - | 0.8560 | 85.60% |
| P-glycoprotein substrate | - | 0.6310 | 63.10% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 0.7987 | 79.87% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.6178 | 61.78% |
| CYP2C9 inhibition | - | 0.7065 | 70.65% |
| CYP2C19 inhibition | - | 0.6287 | 62.87% |
| CYP2D6 inhibition | - | 0.8139 | 81.39% |
| CYP1A2 inhibition | - | 0.6470 | 64.70% |
| CYP2C8 inhibition | + | 0.5662 | 56.62% |
| CYP inhibitory promiscuity | - | 0.5908 | 59.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7038 | 70.38% |
| Carcinogenicity (trinary) | Non-required | 0.4988 | 49.88% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6491 | 64.91% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4715 | 47.15% |
| Acute Oral Toxicity (c) | III | 0.6278 | 62.78% |
| Estrogen receptor binding | + | 0.6474 | 64.74% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | + | 0.8186 | 81.86% |
| Aromatase binding | + | 0.6046 | 60.46% |
| PPAR gamma | + | 0.7810 | 78.10% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6874 | 68.74% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 98.42% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.05% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.90% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.74% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.84% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.26% | 96.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.20% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.13% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.66% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.78% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.42% | 92.08% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.97% | 95.34% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.96% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.00% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.79% | 93.31% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.63% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 58534983 |
| LOTUS | LTS0156309 |
| wikiData | Q105382744 |