NPs Basic Information
|
Name |
phelligridin B
|
| Molecular Formula | C15H12O7 | |
| IUPAC Name* |
methyl 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-carboxylate
|
|
| SMILES |
COC(=O)C1=C(C=C(OC1=O)/C=C/C2=CC(=C(C=C2)O)O)O
|
|
| InChI |
InChI=1S/C15H12O7/c1-21-14(19)13-12(18)7-9(22-15(13)20)4-2-8-3-5-10(16)11(17)6-8/h2-7,16-18H,1H3/b4-2+
|
|
| InChIKey |
ONQOQEBOMCDRPX-DUXPYHPUSA-N
|
|
| Synonyms |
phelligridin B; CHEMBL470046
|
|
| CAS | NA | |
| PubChem CID | 54729711 | |
| ChEMBL ID | CHEMBL470046 |
*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: | 304.25 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.588 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.904 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.436 |
| Human Intestinal Absorption (HIA): | 0.156 | 20% Bioavailability (F20%): | 0.182 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.102 | Plasma Protein Binding (PPB): | 98.46% |
| Volume Distribution (VD): | 0.435 | Fu: | 4.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.958 | CYP1A2-substrate: | 0.533 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.545 | CYP2C9-substrate: | 0.893 |
| CYP2D6-inhibitor: | 0.311 | CYP2D6-substrate: | 0.78 |
| CYP3A4-inhibitor: | 0.555 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 10.074 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.463 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.111 |
| Skin Sensitization: | 0.845 | Carcinogencity: | 0.37 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.758 |
| Respiratory Toxicity: | 0.114 |
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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 | ||
| ENC004289 |  |
0.481 | D0V9EN |  |
0.439 | ||
| ENC002668 |  |
0.447 | D04AIT |  |
0.356 | ||
| ENC001749 |  |
0.446 | D0K8KX |  |
0.348 | ||
| ENC001440 |  |
0.439 | D0U0OT |  |
0.333 | ||
| ENC001557 |  |
0.424 | D0KN2M |  |
0.320 | ||
| ENC001848 |  |
0.422 | D07MGA |  |
0.315 | ||
| ENC002284 |  |
0.422 | D0BA6T |  |
0.303 | ||
| ENC004886 |  |
0.422 | D08HVR |  |
0.293 | ||
| ENC006073 |  |
0.417 | D0P7JZ |  |
0.291 | ||
| ENC004024 |  |
0.413 | D0U3YB |  |
0.290 | ||