NPs Basic Information
|
Name |
nectriapyrone D
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
CC1=C(C=C(OC1=O)/C(=C/CO)/C)OC
|
|
| InChI |
InChI=1S/C11H14O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h4,6,12H,5H2,1-3H3/b7-4+
|
|
| InChIKey |
DDLZRFCVVWLJQN-QPJJXVBHSA-N
|
|
| Synonyms |
nectriapyrone D; gulypyrone B; nectriapyrone D; CHEBI:142799; 6-[(1E)-3-hydroxy-1-methylpropenyl]-4-methoxy-3-methylpyran-2-one; 6-[(2E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methyl-2H-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 135563708 | |
| ChEMBL ID | NA |
*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: | 210.23 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.827 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.652 | MDCK Permeability: | 0.00004560 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.054 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.931 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.21 | Plasma Protein Binding (PPB): | 55.14% |
| Volume Distribution (VD): | 0.826 | Fu: | 56.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.884 | CYP1A2-substrate: | 0.875 |
| CYP2C19-inhibitor: | 0.23 | CYP2C19-substrate: | 0.615 |
| CYP2C9-inhibitor: | 0.087 | CYP2C9-substrate: | 0.599 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.587 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.29 |
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ADMET: Excretion
| Clearance (CL): | 7.322 | Half-life (T1/2): | 0.826 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.411 |
| Drug-inuced Liver Injury (DILI): | 0.556 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.075 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.27 | Carcinogencity: | 0.732 |
| Eye Corrosion: | 0.251 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.069 |
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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 | ||
| ENC001650 |  |
0.711 | D05QDC |  |
0.268 | ||
| ENC003261 |  |
0.673 | D0E9CD |  |
0.250 | ||
| ENC002477 |  |
0.673 | D0B1IP |  |
0.250 | ||
| ENC004630 |  |
0.660 | D06REO |  |
0.238 | ||
| ENC004632 |  |
0.660 | D0L5FY |  |
0.225 | ||
| ENC005947 |  |
0.660 | D0G4KG |  |
0.224 | ||
| ENC004631 |  |
0.660 | D08VYV |  |
0.221 | ||
| ENC003181 |  |
0.604 | D02XJY |  |
0.219 | ||
| ENC003971 |  |
0.600 | D0U5CE |  |
0.217 | ||
| ENC002656 |  |
0.560 | D03LGG |  |
0.217 | ||