NPs Basic Information
|
Name |
Aspergillic acid
|
| Molecular Formula | C12H20N2O2 | |
| IUPAC Name* |
6-butan-2-yl-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one
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|
| SMILES |
CCC(C)C1=CN=C(C(=O)N1O)CC(C)C
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| InChI |
InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3
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|
| InChIKey |
IUZCDJYHMMWBBE-UHFFFAOYSA-N
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| Synonyms |
ASPERGILLIC ACID; Granegillin; Aspergillic acid, DL-; 490-02-8; NSC22939; Aspergillic acid, (+/-)-; MLS002638912; OP8S9B694G; 2(1H)-Pyrazinone, 1-hydroxy-6-(1-methylpropyl)-3-(2-methylpropyl)-; Pyrazinol, 6-(1-methylpropyl)-3-(2-methylpropyl)-, 1-oxide; 2-Pyrazinol, 6-(1-methylpropyl)-3-(2-methylpropyl)-, 1-oxide; 3-Isobutyl-6-sec-butyl-2-hydroxypyrazine 1-oxide; 6-sec-Butyl-1-hydroxy-3-isobutyl-2(1H)-pyrazinone; UNII-OP8S9B694G; NSC-22939; 22810-67-9; Spectrum_000388; SpecPlus_000024; Spectrum3_001165; Spectrum4_001556; Spectrum5_000152; BSPBio_002749; KBioGR_002052; KBioSS_000868; DivK1c_006120; CHEBI:2879; SCHEMBL1370433; CHEMBL4297021; KBio1_001064; KBio2_000868; KBio2_003436; KBio2_006004; KBio3_002249; DTXSID10871687; SMR001548374; 1-hydroxy-3-isobutyl-6-sec-butyl-pyrazin-2-one; 3-isobutyl-6-s-butyl-2-hydroxypyrazine-1-oxide; Q4807880; 6-(Butan-2-yl)-1-hydroxy-3-(2-methylpropyl)pyrazin-2(1H)-one; 21634-79-7
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|
| CAS | 22810-67-9 | |
| PubChem CID | 10272 | |
| ChEMBL ID | CHEMBL4297021 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 224.3 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.8 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.516 | MDCK Permeability: | 0.00002720 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 87.24% |
| Volume Distribution (VD): | 0.763 | Fu: | 11.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.889 | CYP1A2-substrate: | 0.655 |
| CYP2C19-inhibitor: | 0.404 | CYP2C19-substrate: | 0.397 |
| CYP2C9-inhibitor: | 0.613 | CYP2C9-substrate: | 0.701 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.11 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.279 |
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ADMET: Excretion
| Clearance (CL): | 8.427 | Half-life (T1/2): | 0.678 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.171 | Maximum Recommended Daily Dose: | 0.956 |
| Skin Sensitization: | 0.052 | Carcinogencity: | 0.416 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.064 |
| Respiratory Toxicity: | 0.82 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001997 |  |
0.463 | D0R1QE |  |
0.262 | ||
| ENC002326 |  |
0.355 | D0A3HB |  |
0.226 | ||
| ENC002473 |  |
0.328 | D0V5IW |  |
0.226 | ||
| ENC006098 |  |
0.296 | D03QJL |  |
0.222 | ||
| ENC006097 |  |
0.288 | D0B0SH |  |
0.221 | ||
| ENC005554 |  |
0.275 | D0R6BR |  |
0.217 | ||
| ENC004038 |  |
0.268 | D02PWM |  |
0.216 | ||
| ENC006099 |  |
0.267 | D0K4MH |  |
0.214 | ||
| ENC000503 |  |
0.259 | D0A4JK |  |
0.209 | ||
| ENC000771 |  |
0.255 | D08HUC |  |
0.208 | ||