4'-epi-N-2-hydroxyethyl-azachaetoviridin A
| Internal ID | 21289c01-28ef-454f-b740-e274c2a61a1a |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | (6aS)-5-chloro-2-(2-hydroxyethyl)-9-[(2R,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isoquinoline-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30ClNO6/c1-6-13(2)7-8-16-11-17-18(12-27(16)9-10-28)20-19(22(30)14(3)15(4)29)24(32)33-25(20,5)23(31)21(17)26/h7-8,11-15,28-29H,6,9-10H2,1-5H3/b8-7+/t13-,14+,15+,25-/m0/s1 |
| InChI Key | CZNRWTXPKFAZAT-SUBMGMGCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H30ClNO6 |
| Molecular Weight | 476.00 g/mol |
| Exact Mass | 475.1761654 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 4'-epi-N-2-hydroxyethyl-azachaetoviridin A |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9559 | 95.59% |
| Caco-2 | + | 0.5211 | 52.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3878 | 38.78% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7710 | 77.10% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9702 | 97.02% |
| P-glycoprotein inhibitior | + | 0.6473 | 64.73% |
| P-glycoprotein substrate | - | 0.5182 | 51.82% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.6843 | 68.43% |
| CYP2C9 inhibition | - | 0.7180 | 71.80% |
| CYP2C19 inhibition | - | 0.7017 | 70.17% |
| CYP2D6 inhibition | - | 0.8355 | 83.55% |
| CYP1A2 inhibition | - | 0.6899 | 68.99% |
| CYP2C8 inhibition | + | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.6480 | 64.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Danger | 0.5320 | 53.20% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9695 | 96.95% |
| Skin irritation | - | 0.7311 | 73.11% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3929 | 39.29% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8360 | 83.60% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5463 | 54.63% |
| Acute Oral Toxicity (c) | III | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.6976 | 69.76% |
| Androgen receptor binding | + | 0.7884 | 78.84% |
| Thyroid receptor binding | + | 0.6084 | 60.84% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | + | 0.6558 | 65.58% |
| PPAR gamma | + | 0.6889 | 68.89% |
| Honey bee toxicity | - | 0.8224 | 82.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6590 | 65.90% |
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 | 97.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.92% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.56% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.35% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.19% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.28% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.00% | 89.63% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.24% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.53% | 85.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.07% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73353406 |
| LOTUS | LTS0119820 |
| wikiData | Q77376367 |