NPs Basic Information
|
Name |
penicierythritol A
|
| Molecular Formula | C14H20O7 | |
| IUPAC Name* |
2,3,4-trihydroxybutyl6-ethyl-2,4-dihydroxy-3-methylbenzoate
|
|
| SMILES |
CCc1cc(O)c(C)c(O)c1C(=O)OCC(O)C(O)CO
|
|
| InChI |
InChI=1S/C14H20O7/c1-3-8-4-9(16)7(2)13(19)12(8)14(20)21-6-11(18)10(17)5-15/h4,10-11,15-19H,3,5-6H2,1-2H3/t10-,11+/m0/s1
|
|
| InChIKey |
NOBGYBWGGKFIDT-WDEREUQCSA-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: | 300.31 | ALogp: | -0.2 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.477 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.222 | MDCK Permeability: | 0.00000720 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.511 |
| Human Intestinal Absorption (HIA): | 0.768 | 20% Bioavailability (F20%): | 0.653 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.505 | Plasma Protein Binding (PPB): | 87.36% |
| Volume Distribution (VD): | 0.79 | Fu: | 13.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.251 | CYP1A2-substrate: | 0.065 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.274 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.171 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.072 |
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ADMET: Excretion
| Clearance (CL): | 13.132 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.249 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.309 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.165 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC005901 |  |
0.494 | D06HZY |  |
0.269 | ||
| ENC005228 |  |
0.449 | D04QST |  |
0.255 | ||
| ENC002928 |  |
0.449 | D0Y6KO |  |
0.247 | ||
| ENC001445 |  |
0.397 | D0L5FY |  |
0.242 | ||
| ENC004427 |  |
0.373 | D0I3RO |  |
0.237 | ||
| ENC002653 |  |
0.372 | D0VM8K |  |
0.236 | ||
| ENC003332 |  |
0.351 | D0YH0N |  |
0.233 | ||
| ENC002155 |  |
0.346 | D09MXS |  |
0.232 | ||
| ENC004668 |  |
0.345 | D0P7EK |  |
0.232 | ||
| ENC005697 |  |
0.342 | D03MGL |  |
0.231 | ||