NPs Basic Information
|
Name |
Pyrenocine A
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one
|
|
| SMILES |
C/C=C/C(=O)C1=C(OC(=O)C=C1OC)C
|
|
| InChI |
InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+
|
|
| InChIKey |
VVYCRPVWBIEKIW-SNAWJCMRSA-N
|
|
| Synonyms |
Pyrenocine A; Pyrenocin A; 76868-97-8; 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one; Pyrenocin A putative; 3M9PWU4VLX; CHEMBL4452052; DTXSID801017472; 5-crotonoyl-4-methoxy-6-methyl-pyrone; 2H-Pyran-2-one, 4-methoxy-6-methyl-5-(1-oxo-2-butenyl)-, (E)-; 4-Methoxy-6-methyl-5-[(2E)-1-oxo-2-buten-1-yl]-2H-pyran-2-one; 2H-Pyran-2-one, 4-methoxy-6-methyl-5-[(2E)-1-oxo-2-buten-1-yl]-
|
|
| CAS | 76868-97-8 | |
| PubChem CID | 6312351 | |
| ChEMBL ID | CHEMBL4452052 |
*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: | 208.21 | ALogp: | 1.1 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.565 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.129 | Plasma Protein Binding (PPB): | 79.22% |
| Volume Distribution (VD): | 0.99 | Fu: | 15.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.242 | CYP2C19-substrate: | 0.531 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.78 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.812 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.38 |
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ADMET: Excretion
| Clearance (CL): | 10.791 | Half-life (T1/2): | 0.744 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.606 |
| Drug-inuced Liver Injury (DILI): | 0.42 | AMES Toxicity: | 0.412 |
| Rat Oral Acute Toxicity: | 0.88 | Maximum Recommended Daily Dose: | 0.215 |
| Skin Sensitization: | 0.631 | Carcinogencity: | 0.889 |
| Eye Corrosion: | 0.654 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
| ENC005955 |  |
1.000 | D05QDC |  |
0.253 | ||
| ENC005954 |  |
0.600 | D0T3NY |  |
0.246 | ||
| ENC005957 |  |
0.560 | D0B1IP |  |
0.236 | ||
| ENC006029 |  |
0.545 | D0E6OC |  |
0.230 | ||
| ENC005956 |  |
0.545 | D0E9CD |  |
0.228 | ||
| ENC003263 |  |
0.509 | D0FA2O |  |
0.225 | ||
| ENC003262 |  |
0.444 | D0G4KG |  |
0.224 | ||
| ENC005634 |  |
0.431 | D08VYV |  |
0.221 | ||
| ENC001413 |  |
0.400 | D03LGG |  |
0.217 | ||
| ENC001650 |  |
0.400 | D0U5CE |  |
0.217 | ||