NPs Basic Information
|
Name |
(S,e)-6-(4-hydroxy-3-oxopent-1-en-1-yl)-2h-pyran-2-one
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
6-[(E,4S)-4-hydroxy-3-oxopent-1-enyl]pyran-2-one
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|
| SMILES |
C[C@@H](C(=O)/C=C/C1=CC=CC(=O)O1)O
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|
| InChI |
InChI=1S/C10H10O4/c1-7(11)9(12)6-5-8-3-2-4-10(13)14-8/h2-7,11H,1H3/b6-5+/t7-/m0/s1
|
|
| InChIKey |
IBNFFIKIHHCABM-XPPMVYLVSA-N
|
|
| Synonyms |
(S,e)-6-(4-hydroxy-3-oxopent-1-en-1-yl)-2h-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 134163447 | |
| 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: | 194.18 | ALogp: | 0.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.584 | MDCK Permeability: | 0.00003030 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.953 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.13 | Plasma Protein Binding (PPB): | 73.60% |
| Volume Distribution (VD): | 0.301 | Fu: | 32.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.592 | CYP1A2-substrate: | 0.858 |
| CYP2C19-inhibitor: | 0.419 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.055 | CYP2C9-substrate: | 0.528 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.53 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 6.309 | Half-life (T1/2): | 0.8 |
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ADMET: Toxicity
| hERG Blockers: | 0.189 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.335 | AMES Toxicity: | 0.743 |
| Rat Oral Acute Toxicity: | 0.274 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.475 | Carcinogencity: | 0.684 |
| Eye Corrosion: | 0.938 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.091 |
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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 | ||
| ENC005753 |  |
0.583 | D01ZJK |  |
0.278 | ||
| ENC001774 |  |
0.328 | D0V9EN |  |
0.259 | ||
| ENC000617 |  |
0.309 | D01PJR |  |
0.250 | ||
| ENC002350 |  |
0.293 | D04EYC |  |
0.250 | ||
| ENC001547 |  |
0.291 | D06REO |  |
0.244 | ||
| ENC005533 |  |
0.288 | D0GY5Z |  |
0.237 | ||
| ENC001864 |  |
0.288 | D0T3NY |  |
0.234 | ||
| ENC005354 |  |
0.286 | D0X4ZR |  |
0.231 | ||
| ENC002764 |  |
0.283 | D0W9WF |  |
0.230 | ||
| ENC005755 |  |
0.279 | D07HBX |  |
0.226 | ||