NPs Basic Information
|
Name |
8-Acetoxy pestalopyrone
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
[(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate
|
|
| SMILES |
C/C(=C\COC(=O)C)/C1=CC(=CC(=O)O1)OC
|
|
| InChI |
InChI=1S/C12H14O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h4,6-7H,5H2,1-3H3/b8-4+
|
|
| InChIKey |
RUWWIJRJMNFCBD-XBXARRHUSA-N
|
|
| Synonyms |
8-Acetoxy pestalopyrone
|
|
| CAS | NA | |
| PubChem CID | 53254546 | |
| 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: | 238.24 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.752 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.617 | MDCK Permeability: | 0.00003950 |
| Pgp-inhibitor: | 0.143 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.079 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.712 | Plasma Protein Binding (PPB): | 56.00% |
| Volume Distribution (VD): | 0.689 | Fu: | 55.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.678 |
| CYP2C19-inhibitor: | 0.637 | CYP2C19-substrate: | 0.099 |
| CYP2C9-inhibitor: | 0.087 | CYP2C9-substrate: | 0.263 |
| CYP2D6-inhibitor: | 0.08 | CYP2D6-substrate: | 0.643 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.311 |
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ADMET: Excretion
| Clearance (CL): | 7.191 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.155 |
| Drug-inuced Liver Injury (DILI): | 0.574 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.304 |
| Skin Sensitization: | 0.187 | Carcinogencity: | 0.668 |
| Eye Corrosion: | 0.684 | Eye Irritation: | 0.956 |
| Respiratory Toxicity: | 0.34 |
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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 | ||
| ENC002656 |  |
0.647 | D05CKR |  |
0.253 | ||
| ENC005947 |  |
0.621 | D0AN7B |  |
0.237 | ||
| ENC002315 |  |
0.620 | D0OL7F |  |
0.234 | ||
| ENC002738 |  |
0.620 | D02XJY |  |
0.234 | ||
| ENC003501 |  |
0.536 | D0Q6DX |  |
0.232 | ||
| ENC005908 |  |
0.433 | D0DJ1B |  |
0.224 | ||
| ENC002733 |  |
0.424 | D0VT8P |  |
0.222 | ||
| ENC002479 |  |
0.424 | D09SIK |  |
0.221 | ||
| ENC005903 |  |
0.392 | D0B1IP |  |
0.221 | ||
| ENC003510 |  |
0.387 | D02DPU |  |
0.213 | ||