Methylcordysinin A
| Internal ID | deccc7a1-5212-4d50-ab43-a4bb324535fb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6R,8aS)-6-methoxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | CC(C)CC1C(=O)N2C(CCC2OC)C(=O)N1 |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N2[C@@H](CC[C@H]2OC)C(=O)N1 |
| InChI | InChI=1S/C12H20N2O3/c1-7(2)6-8-12(16)14-9(11(15)13-8)4-5-10(14)17-3/h7-10H,4-6H2,1-3H3,(H,13,15)/t8-,9-,10+/m0/s1 |
| InChI Key | IGUOFJDAFYIRET-LPEHRKFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20N2O3 |
| Molecular Weight | 240.30 g/mol |
| Exact Mass | 240.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | + | 0.7101 | 71.01% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5646 | 56.46% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7068 | 70.68% |
| BSEP inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein inhibitior | - | 0.9281 | 92.81% |
| P-glycoprotein substrate | + | 0.5087 | 50.87% |
| CYP3A4 substrate | + | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.9452 | 94.52% |
| CYP2C9 inhibition | - | 0.9046 | 90.46% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.8181 | 81.81% |
| CYP2C8 inhibition | - | 0.9597 | 95.97% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6651 | 66.51% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9755 | 97.55% |
| Skin irritation | - | 0.7794 | 77.94% |
| Skin corrosion | - | 0.8629 | 86.29% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5731 | 57.31% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6606 | 66.06% |
| skin sensitisation | - | 0.9004 | 90.04% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | III | 0.6409 | 64.09% |
| Estrogen receptor binding | + | 0.6173 | 61.73% |
| Androgen receptor binding | - | 0.6379 | 63.79% |
| Thyroid receptor binding | - | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | - | 0.7144 | 71.44% |
| Aromatase binding | - | 0.8621 | 86.21% |
| PPAR gamma | - | 0.6686 | 66.86% |
| Honey bee toxicity | - | 0.8584 | 85.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.7086 | 70.86% |
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 | 97.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.77% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 93.39% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.64% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.31% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.87% | 90.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.58% | 92.12% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.95% | 94.66% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.39% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.83% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.57% | 95.51% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.31% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.43% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.10% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590702 |
| LOTUS | LTS0211233 |
| wikiData | Q105112821 |