NPs Basic Information
|
Name |
Paecilin B
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
|
|
| SMILES |
CC1CC(=O)OC1C2(CC(=O)C3=C(C=CC=C3O2)O)C(=O)OC
|
|
| InChI |
InChI=1S/C16H16O7/c1-8-6-12(19)22-14(8)16(15(20)21-2)7-10(18)13-9(17)4-3-5-11(13)23-16/h3-5,8,14,17H,6-7H2,1-2H3
|
|
| InChIKey |
QOBIDOOHIOXPIA-UHFFFAOYSA-N
|
|
| Synonyms |
Paecilin B; methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
|
|
| CAS | NA | |
| PubChem CID | 23582931 | |
| 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: | 320.29 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.994 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.138 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.058 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.934 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.945 | Plasma Protein Binding (PPB): | 74.03% |
| Volume Distribution (VD): | 0.484 | Fu: | 23.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.35 | CYP1A2-substrate: | 0.654 |
| CYP2C19-inhibitor: | 0.416 | CYP2C19-substrate: | 0.297 |
| CYP2C9-inhibitor: | 0.258 | CYP2C9-substrate: | 0.703 |
| CYP2D6-inhibitor: | 0.039 | CYP2D6-substrate: | 0.344 |
| CYP3A4-inhibitor: | 0.753 | CYP3A4-substrate: | 0.347 |
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ADMET: Excretion
| Clearance (CL): | 16.039 | Half-life (T1/2): | 0.61 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.316 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.078 |
| Rat Oral Acute Toxicity: | 0.433 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.725 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.039 |
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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 | ||
| ENC005613 |  |
0.658 | D07MGA |  |
0.278 | ||
| ENC005614 |  |
0.658 | D0S0LZ |  |
0.267 | ||
| ENC003348 |  |
0.446 | D08NQZ |  |
0.267 | ||
| ENC004794 |  |
0.443 | D01XWG |  |
0.258 | ||
| ENC002975 |  |
0.435 | D0H1AR |  |
0.256 | ||
| ENC005856 |  |
0.435 | D0J2NK |  |
0.252 | ||
| ENC005729 |  |
0.430 | D07VLY |  |
0.252 | ||
| ENC005885 |  |
0.424 | D0C9XJ |  |
0.252 | ||
| ENC005733 |  |
0.421 | D01XDL |  |
0.248 | ||
| ENC005727 |  |
0.419 | D08LTU |  |
0.240 | ||