NPs Basic Information
|
Name |
peniorcinol B
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
2-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-5-methylfuran-3-carboxylicacid
|
|
| SMILES |
COc1cc(O)cc(C)c1Cc1oc(C)cc1C(=O)O
|
|
| InChI |
InChI=1S/C15H16O5/c1-8-4-10(16)6-13(19-3)11(8)7-14-12(15(17)18)5-9(2)20-14/h4-6,16H,7H2,1-3H3,(H,17,18)
|
|
| InChIKey |
VTFYEVUGQKHWFC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 276.29 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.89 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.975 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.05 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 94.27% |
| Volume Distribution (VD): | 0.402 | Fu: | 3.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.842 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.075 |
| CYP2C9-inhibitor: | 0.293 | CYP2C9-substrate: | 0.665 |
| CYP2D6-inhibitor: | 0.09 | CYP2D6-substrate: | 0.175 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 9.545 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.572 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.496 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.089 | Carcinogencity: | 0.104 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.039 |
| Respiratory Toxicity: | 0.663 |
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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 | ||
| ENC005027 |  |
0.731 | D0FA2O |  |
0.312 | ||
| ENC003285 |  |
0.542 | D07MGA |  |
0.292 | ||
| ENC006014 |  |
0.462 | D0QD1G |  |
0.290 | ||
| ENC004732 |  |
0.429 | D06GCK |  |
0.281 | ||
| ENC002207 |  |
0.429 | D0G4KG |  |
0.274 | ||
| ENC002683 |  |
0.422 | D0G5UB |  |
0.267 | ||
| ENC006012 |  |
0.422 | D09ZXR |  |
0.259 | ||
| ENC005029 |  |
0.421 | D05VIX |  |
0.259 | ||
| ENC004163 |  |
0.417 | D01WJL |  |
0.258 | ||
| ENC001617 |  |
0.415 | D0C4YC |  |
0.258 | ||