NPs Basic Information
|
Name |
penicierythritol B
|
| Molecular Formula | C12H20O6 | |
| IUPAC Name* |
2,3,4-trihydroxybutyl7-hydroxyocta-2,4-dienoate
|
|
| SMILES |
CC(O)CC=CC=CC(=O)OCC(O)C(O)CO
|
|
| InChI |
InChI=1S/C12H20O6/c1-9(14)5-3-2-4-6-12(17)18-8-11(16)10(15)7-13/h2-4,6,9-11,13-16H,5,7-8H2,1H3/b3-2+,6-4+/t9?,10-,11+/m0/s1
|
|
| InChIKey |
GSUNNKLANIQWAU-CJNLEFHFSA-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: | 260.29 | ALogp: | -0.9 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.269 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.095 | MDCK Permeability: | 0.00224871 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.165 |
| Human Intestinal Absorption (HIA): | 0.868 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.72 | Plasma Protein Binding (PPB): | 15.20% |
| Volume Distribution (VD): | 0.584 | Fu: | 64.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.033 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.13 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.067 |
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ADMET: Excretion
| Clearance (CL): | 2.429 | Half-life (T1/2): | 0.851 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.175 |
| Drug-inuced Liver Injury (DILI): | 0.013 | AMES Toxicity: | 0.159 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.931 |
| Skin Sensitization: | 0.648 | Carcinogencity: | 0.574 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.253 |
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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 | ||
| ENC002791 |  |
0.366 | D06HZY |  |
0.322 | ||
| ENC002842 |  |
0.365 | D0VM8K |  |
0.281 | ||
| ENC004977 |  |
0.338 | D0P7EK |  |
0.279 | ||
| ENC005377 |  |
0.324 | D09MXS |  |
0.279 | ||
| ENC001463 |  |
0.316 | D0T6VD |  |
0.271 | ||
| ENC004768 |  |
0.314 | D02KFP |  |
0.256 | ||
| ENC004396 |  |
0.309 | D04YPN |  |
0.205 | ||
| ENC005374 |  |
0.308 | D0N3NO |  |
0.196 | ||
| ENC005376 |  |
0.307 | D0B8SY |  |
0.194 | ||
| ENC000161 |  |
0.304 | D00NPP |  |
0.187 | ||