Armeniaspirol B
| Internal ID | 01eafa39-424e-4116-b7f2-9a0098fd5f38 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R)-3',4'-dichloro-6-hydroxy-1'-methyl-7-(4-methylpentyl)spiro[1-benzofuran-2,5'-pyrrole]-2',3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19Cl2NO4/c1-9(2)5-4-6-10-12(22)8-7-11-14(10)25-18(16(11)23)15(20)13(19)17(24)21(18)3/h7-9,22H,4-6H2,1-3H3/t18-/m0/s1 |
| InChI Key | WBYVIPGWSMCVAL-SFHVURJKSA-N |
| Popularity | 5 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 | 4.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Armeniaspirole B |
| CHEMBL2087640 |
| SCHEMBL15848847 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | + | 0.7171 | 71.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5153 | 51.53% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8381 | 83.81% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.6283 | 62.83% |
| P-glycoprotein inhibitior | - | 0.8417 | 84.17% |
| P-glycoprotein substrate | - | 0.5758 | 57.58% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.6424 | 64.24% |
| CYP2C9 inhibition | - | 0.7248 | 72.48% |
| CYP2C19 inhibition | - | 0.6617 | 66.17% |
| CYP2D6 inhibition | - | 0.8616 | 86.16% |
| CYP1A2 inhibition | - | 0.6941 | 69.41% |
| CYP2C8 inhibition | - | 0.6972 | 69.72% |
| CYP inhibitory promiscuity | - | 0.5995 | 59.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7238 | 72.38% |
| Carcinogenicity (trinary) | Non-required | 0.4818 | 48.18% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9421 | 94.21% |
| Skin irritation | - | 0.7660 | 76.60% |
| Skin corrosion | - | 0.8944 | 89.44% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7134 | 71.34% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7145 | 71.45% |
| Acute Oral Toxicity (c) | III | 0.6410 | 64.10% |
| Estrogen receptor binding | + | 0.7146 | 71.46% |
| Androgen receptor binding | + | 0.7394 | 73.94% |
| Thyroid receptor binding | + | 0.6537 | 65.37% |
| Glucocorticoid receptor binding | + | 0.8399 | 83.99% |
| Aromatase binding | + | 0.6765 | 67.65% |
| PPAR gamma | + | 0.8111 | 81.11% |
| Honey bee toxicity | - | 0.8908 | 89.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5527 | 55.27% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 | 98.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.75% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.97% | 90.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.86% | 95.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.38% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.25% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.55% | 85.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.14% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.47% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.97% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.43% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.42% | 90.24% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.23% | 85.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.85% | 93.40% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.53% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.67% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.91% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.90% | 90.00% |
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 | 58534973 |
| LOTUS | LTS0173418 |
| wikiData | Q77492983 |