NPs Basic Information
|
Name |
Vaccinol M
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
(2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pentane-2,3-diol
|
|
| SMILES |
C[C@@H]([C@@H](CCC1=C(C(=CC=C1)O)CO)O)O
|
|
| InChI |
InChI=1S/C12H18O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-4,8,11,13-16H,5-7H2,1H3/t8-,11+/m0/s1
|
|
| InChIKey |
FKPVVCZHWAPZIE-GZMMTYOYSA-N
|
|
| Synonyms |
Vaccinol M
|
|
| CAS | NA | |
| PubChem CID | 156581472 | |
| 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: | 226.27 | ALogp: | 1.0 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.603 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.887 | MDCK Permeability: | 0.00000843 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.121 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.916 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.106 | Plasma Protein Binding (PPB): | 35.72% |
| Volume Distribution (VD): | 1.192 | Fu: | 55.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.139 | CYP1A2-substrate: | 0.132 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.193 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.503 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.558 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 8.084 | Half-life (T1/2): | 0.949 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.285 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.411 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.62 |
| Respiratory Toxicity: | 0.024 |
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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 | ||
| ENC004301 |  |
0.654 | D02ZJI |  |
0.313 | ||
| ENC003028 |  |
0.617 | D0K5CB |  |
0.313 | ||
| ENC001866 |  |
0.536 | D0I8FI |  |
0.297 | ||
| ENC005355 |  |
0.536 | D04EYC |  |
0.293 | ||
| ENC005504 |  |
0.527 | D04PHC |  |
0.279 | ||
| ENC004178 |  |
0.443 | D08HUC |  |
0.275 | ||
| ENC004090 |  |
0.418 | D0SS4P |  |
0.275 | ||
| ENC002190 |  |
0.413 | D07MOX |  |
0.271 | ||
| ENC002694 |  |
0.411 | D07MUN |  |
0.267 | ||
| ENC004381 |  |
0.375 | D0O6IU |  |
0.267 | ||