NPs Basic Information
|
Name |
Vaccinol L
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
2-[(3R,4S)-3,4-dihydroxypentyl]-6-hydroxybenzaldehyde
|
|
| SMILES |
C[C@@H]([C@@H](CCC1=C(C(=CC=C1)O)C=O)O)O
|
|
| InChI |
InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-4,7-8,11,14-16H,5-6H2,1H3/t8-,11+/m0/s1
|
|
| InChIKey |
AVCULLXNARTUHA-GZMMTYOYSA-N
|
|
| Synonyms |
Vaccinol L
|
|
| CAS | NA | |
| PubChem CID | 156581471 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 224.25 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.659 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.834 | MDCK Permeability: | 0.00000527 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.179 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.971 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.367 | Plasma Protein Binding (PPB): | 70.52% |
| Volume Distribution (VD): | 1.012 | Fu: | 25.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.338 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.24 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.836 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.355 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 8.869 | Half-life (T1/2): | 0.839 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.061 | AMES Toxicity: | 0.464 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.094 |
| Skin Sensitization: | 0.489 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.158 | Eye Irritation: | 0.933 |
| Respiratory Toxicity: | 0.848 |
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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 | ||
| ENC004302 |  |
0.654 | D0I8FI |  |
0.297 | ||
| ENC005354 |  |
0.536 | D04EYC |  |
0.293 | ||
| ENC005352 |  |
0.533 | D0E9CD |  |
0.281 | ||
| ENC003578 |  |
0.475 | D04PHC |  |
0.279 | ||
| ENC004178 |  |
0.443 | D0K5CB |  |
0.275 | ||
| ENC002190 |  |
0.435 | D02ZJI |  |
0.275 | ||
| ENC001866 |  |
0.410 | D08HUC |  |
0.275 | ||
| ENC005355 |  |
0.410 | D07MOX |  |
0.271 | ||
| ENC005504 |  |
0.400 | D0O6IU |  |
0.267 | ||
| ENC003028 |  |
0.382 | D0A8XN |  |
0.264 | ||