(+)-asperglactam A
| Internal ID | f4bae375-c6d0-43d4-8a3d-a5c7eb0ac201 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | (3R)-3-(2,6-dimethoxyphenyl)-4-hydroxy-6-(hydroxymethyl)-7-methoxy-2,3-dihydroisoindol-1-one |
| SMILES (Canonical) | COC1=C(C(=CC=C1)OC)C2C3=C(C=C(C(=C3C(=O)N2)OC)CO)O |
| SMILES (Isomeric) | COC1=C(C(=CC=C1)OC)[C@H]2C3=C(C=C(C(=C3C(=O)N2)OC)CO)O |
| InChI | InChI=1S/C18H19NO6/c1-23-11-5-4-6-12(24-2)14(11)16-13-10(21)7-9(8-20)17(25-3)15(13)18(22)19-16/h4-7,16,20-21H,8H2,1-3H3,(H,19,22)/t16-/m1/s1 |
| InChI Key | JCWCDHZHGMHDQR-MRXNPFEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19NO6 |
| Molecular Weight | 345.30 g/mol |
| Exact Mass | 345.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 97.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (3R)-3-(2,6-dimethoxyphenyl)-4-hydroxy-6-(hydroxymethyl)-7-methoxy-2,3-dihydroisoindol-1-one |
| RefChem:67279 |
| CHEBI:217284 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | + | 0.7506 | 75.06% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7308 | 73.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4583 | 45.83% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6298 | 62.98% |
| CYP3A4 substrate | + | 0.5625 | 56.25% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | + | 0.6712 | 67.12% |
| CYP2C9 inhibition | + | 0.5361 | 53.61% |
| CYP2C19 inhibition | - | 0.5774 | 57.74% |
| CYP2D6 inhibition | - | 0.8263 | 82.63% |
| CYP1A2 inhibition | + | 0.6626 | 66.26% |
| CYP2C8 inhibition | - | 0.5740 | 57.40% |
| CYP inhibitory promiscuity | + | 0.8484 | 84.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.7009 | 70.09% |
| Skin irritation | - | 0.8485 | 84.85% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6557 | 65.57% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5285 | 52.85% |
| skin sensitisation | - | 0.9084 | 90.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8092 | 80.92% |
| Acute Oral Toxicity (c) | III | 0.6530 | 65.30% |
| Estrogen receptor binding | + | 0.8704 | 87.04% |
| Androgen receptor binding | + | 0.7331 | 73.31% |
| Thyroid receptor binding | + | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | + | 0.8419 | 84.19% |
| Aromatase binding | + | 0.7772 | 77.72% |
| PPAR gamma | + | 0.6700 | 67.00% |
| Honey bee toxicity | - | 0.9371 | 93.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6907 | 69.07% |
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 | 98.67% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.04% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.00% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.41% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.96% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.20% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.17% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.29% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.09% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684270 |
| LOTUS | LTS0069906 |
| wikiData | Q105125176 |