NPs Basic Information
|
Name |
dihydropenicillic acid
|
| Molecular Formula | C8H12O4 | |
| IUPAC Name* |
5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one
|
|
| SMILES |
COC1=CC(=O)OC1(O)C(C)C
|
|
| InChI |
InChI=1S/C8H12O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4-5,10H,1-3H3
|
|
| InChIKey |
XMLBVCBGTUQJHY-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: | 172.18 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.418 | MDCK Permeability: | 0.00004900 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.39 |
| 30% Bioavailability (F30%): | 0.939 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 23.55% |
| Volume Distribution (VD): | 0.956 | Fu: | 76.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.107 | CYP1A2-substrate: | 0.517 |
| CYP2C19-inhibitor: | 0.128 | CYP2C19-substrate: | 0.865 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.182 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.349 |
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ADMET: Excretion
| Clearance (CL): | 6.753 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.778 |
| Drug-inuced Liver Injury (DILI): | 0.213 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.213 | Maximum Recommended Daily Dose: | 0.204 |
| Skin Sensitization: | 0.529 | Carcinogencity: | 0.247 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.882 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC004962 |  |
0.347 | D0U4VT |  |
0.217 | ||
| ENC004712 |  |
0.320 | D0C1SF |  |
0.215 | ||
| ENC005909 |  |
0.320 | D09JBP |  |
0.204 | ||
| ENC002737 |  |
0.308 | D09GYT |  |
0.203 | ||
| ENC004966 |  |
0.306 | D06GIP |  |
0.200 | ||
| ENC004965 |  |
0.306 | D05TMQ |  |
0.186 | ||
| ENC002328 |  |
0.302 | D0R1QE |  |
0.183 | ||
| ENC002329 |  |
0.302 | D0DJ1B |  |
0.182 | ||
| ENC004941 |  |
0.296 | D0A3HB |  |
0.182 | ||
| ENC005579 |  |
0.292 | D03LGG |  |
0.179 | ||