NPs Basic Information
|
Name |
peniorcinol A
|
| Molecular Formula | C17H20O6 | |
| IUPAC Name* |
2-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-5-(2-hydroxypropyl)furan-3-carboxylicacid
|
|
| SMILES |
COc1cc(O)cc(C)c1Cc1oc(CC(C)O)cc1C(=O)O
|
|
| InChI |
InChI=1S/C17H20O6/c1-9-4-11(19)6-15(22-3)13(9)8-16-14(17(20)21)7-12(23-16)5-10(2)18/h4,6-7,10,18-19H,5,8H2,1-3H3,(H,20,21)/t10-/m1/s1
|
|
| InChIKey |
UNORTMJWWJQZKM-SNVBAGLBSA-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: | 320.34 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.755 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.091 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.987 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.045 |
| 30% Bioavailability (F30%): | 0.73 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 88.69% |
| Volume Distribution (VD): | 0.427 | Fu: | 7.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.808 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.079 |
| CYP2C9-inhibitor: | 0.278 | CYP2C9-substrate: | 0.775 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.18 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.289 |
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ADMET: Excretion
| Clearance (CL): | 11.042 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.804 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.125 | Maximum Recommended Daily Dose: | 0.099 |
| Skin Sensitization: | 0.057 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.295 |
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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 | ||
| ENC005028 |  |
0.731 | D0QD1G |  |
0.304 | ||
| ENC005306 |  |
0.479 | D07MGA |  |
0.281 | ||
| ENC006070 |  |
0.479 | D09ZXR |  |
0.271 | ||
| ENC001620 |  |
0.479 | D0G5UB |  |
0.271 | ||
| ENC005179 |  |
0.479 | D04UTT |  |
0.261 | ||
| ENC003285 |  |
0.478 | D06GCK |  |
0.260 | ||
| ENC005232 |  |
0.449 | D02UFG |  |
0.259 | ||
| ENC003860 |  |
0.440 | D0A5SE |  |
0.258 | ||
| ENC006121 |  |
0.432 | D0M8RC |  |
0.253 | ||
| ENC005305 |  |
0.432 | D06FVX |  |
0.250 | ||