Armeniaspirol C
| Internal ID | fcc99563-25a6-4a3a-ba26-22a7c1f38e82 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R)-3',4'-dichloro-6-hydroxy-1'-methyl-7-[(4S)-4-methylhexyl]spiro[1-benzofuran-2,5'-pyrrole]-2',3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21Cl2NO4/c1-4-10(2)6-5-7-11-13(23)9-8-12-15(11)26-19(17(12)24)16(21)14(20)18(25)22(19)3/h8-10,23H,4-7H2,1-3H3/t10-,19-/m0/s1 |
| InChI Key | WMKWPEBMZCUXQG-OVWNDWIMSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H21Cl2NO4 |
| Molecular Weight | 398.30 g/mol |
| Exact Mass | 397.0847635 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| RefChem:916213 |
| (2R)-3',4'-dichloro-6-hydroxy-1'-methyl-7-((4S)-4-methylhexyl)spiro(1-benzofuran-2,5'-pyrrole)-2',3-dione |
| Armeniaspirole C |
| CHEMBL2087641 |
| SCHEMBL15848848 |
| CHEBI:209136 |
| (2R)-3',4'-dichloro-6-hydroxy-1'-methyl-7-[(4S)-4-methylhexyl]spiro[1-benzouran-2,5'-pyrrole]-2',3-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.7244 | 72.44% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5309 | 53.09% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.7889 | 78.89% |
| OATP1B3 inhibitior | + | 0.9192 | 91.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6072 | 60.72% |
| BSEP inhibitior | + | 0.6458 | 64.58% |
| P-glycoprotein inhibitior | - | 0.7853 | 78.53% |
| P-glycoprotein substrate | - | 0.5444 | 54.44% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.5091 | 50.91% |
| CYP2C9 inhibition | - | 0.7095 | 70.95% |
| CYP2C19 inhibition | - | 0.6433 | 64.33% |
| CYP2D6 inhibition | - | 0.8046 | 80.46% |
| CYP1A2 inhibition | - | 0.6641 | 66.41% |
| CYP2C8 inhibition | - | 0.5780 | 57.80% |
| CYP inhibitory promiscuity | - | 0.6124 | 61.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7038 | 70.38% |
| Carcinogenicity (trinary) | Non-required | 0.4975 | 49.75% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9489 | 94.89% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4577 | 45.77% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8368 | 83.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7011 | 70.11% |
| Acute Oral Toxicity (c) | III | 0.6237 | 62.37% |
| Estrogen receptor binding | + | 0.6900 | 69.00% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.7637 | 76.37% |
| Aromatase binding | + | 0.6858 | 68.58% |
| PPAR gamma | + | 0.7339 | 73.39% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 98.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.71% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.18% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.38% | 97.25% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.14% | 95.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.94% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.11% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.64% | 99.15% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.87% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.28% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.05% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.40% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.37% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.33% | 93.40% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.25% | 98.35% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.15% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 58534984 |
| LOTUS | LTS0062670 |
| wikiData | Q77518264 |