NPs Basic Information
|
Name |
Vaccinol Q
|
| Molecular Formula | C18H28O6 | |
| IUPAC Name* |
(2R,3S)-1-[(1R)-4-hydroxy-7-(3-hydroxy-2-methoxy-3-methylbutyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
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|
| SMILES |
C[C@@H]([C@@H](C[C@@H]1C2=C(C=CC(=C2CO1)O)CC(C(C)(C)O)OC)O)O
|
|
| InChI |
InChI=1S/C18H28O6/c1-10(19)14(21)8-15-17-11(7-16(23-4)18(2,3)22)5-6-13(20)12(17)9-24-15/h5-6,10,14-16,19-22H,7-9H2,1-4H3/t10-,14+,15+,16?/m0/s1
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|
| InChIKey |
FTRQCIMMGHWQLZ-VVCCJLAWSA-N
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|
| Synonyms |
Vaccinol Q
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|
| CAS | NA | |
| PubChem CID | 156581476 | |
| 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: | 340.4 | ALogp: | 0.4 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.605 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.996 | MDCK Permeability: | 0.00000559 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.859 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.218 | Plasma Protein Binding (PPB): | 60.71% |
| Volume Distribution (VD): | 1.174 | Fu: | 39.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.709 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.566 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.297 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 5.274 | Half-life (T1/2): | 0.83 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.804 |
| Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.679 |
| Rat Oral Acute Toxicity: | 0.28 | Maximum Recommended Daily Dose: | 0.866 |
| Skin Sensitization: | 0.849 | Carcinogencity: | 0.1 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.059 |
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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 | ||
| ENC004307 |  |
0.613 | D0K5CB |  |
0.282 | ||
| ENC004305 |  |
0.590 | D02ZJI |  |
0.282 | ||
| ENC005353 |  |
0.414 | D0SS4P |  |
0.267 | ||
| ENC004304 |  |
0.411 | D08HUC |  |
0.253 | ||
| ENC002190 |  |
0.358 | D05SHK |  |
0.240 | ||
| ENC003328 |  |
0.313 | D0I8FI |  |
0.238 | ||
| ENC004302 |  |
0.305 | D0U3YB |  |
0.228 | ||
| ENC005502 |  |
0.292 | D04UTT |  |
0.224 | ||
| ENC002651 |  |
0.291 | D0Z1WA |  |
0.222 | ||
| ENC004301 |  |
0.289 | D02FCQ |  |
0.220 | ||