NPs Basic Information
|
Name |
Phaeochromycin E
|
| Molecular Formula | C14H14O4 | |
| IUPAC Name* |
2-(4-oxo-2-propylchromen-5-yl)acetic acid
|
|
| SMILES |
CCCC1=CC(=O)C2=C(C=CC=C2O1)CC(=O)O
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|
| InChI |
InChI=1S/C14H14O4/c1-2-4-10-8-11(15)14-9(7-13(16)17)5-3-6-12(14)18-10/h3,5-6,8H,2,4,7H2,1H3,(H,16,17)
|
|
| InChIKey |
BIAYPZYIPJYNTN-UHFFFAOYSA-N
|
|
| Synonyms |
Phaeochromycin E; 2-(4-oxo-2-propylchromen-5-yl)acetic acid; SCHEMBL16431598
|
|
| CAS | NA | |
| PubChem CID | 11673192 | |
| 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: | 246.26 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.899 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.65 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.946 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.236 |
| 30% Bioavailability (F30%): | 0.797 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.05 | Plasma Protein Binding (PPB): | 95.23% |
| Volume Distribution (VD): | 0.194 | Fu: | 2.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.418 | CYP1A2-substrate: | 0.878 |
| CYP2C19-inhibitor: | 0.115 | CYP2C19-substrate: | 0.349 |
| CYP2C9-inhibitor: | 0.333 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.461 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 1.277 | Half-life (T1/2): | 0.877 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.281 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.382 |
| Rat Oral Acute Toxicity: | 0.381 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.571 | Carcinogencity: | 0.428 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.208 |
| Respiratory Toxicity: | 0.111 |
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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 | ||
| ENC002812 |  |
0.575 | D0U1OM |  |
0.329 | ||
| ENC002793 |  |
0.525 | D04YMH |  |
0.329 | ||
| ENC001763 |  |
0.469 | D0TG1H |  |
0.321 | ||
| ENC001447 |  |
0.433 | D0N1WU |  |
0.313 | ||
| ENC001515 |  |
0.406 | D06FVX |  |
0.281 | ||
| ENC004057 |  |
0.400 | D0T8VY |  |
0.281 | ||
| ENC001618 |  |
0.391 | D0Z3DY |  |
0.276 | ||
| ENC006121 |  |
0.387 | D02AQY |  |
0.275 | ||
| ENC005305 |  |
0.387 | D05GPO |  |
0.274 | ||
| ENC005347 |  |
0.364 | D0G7IY |  |
0.272 | ||