NPs Basic Information
|
Name |
Vaccinol J
|
| Molecular Formula | C17H20O3 | |
| IUPAC Name* |
2-(hydroxymethyl)-4-(3-methylbut-2-enyl)-3-(5-methylfuran-2-yl)phenol
|
|
| SMILES |
CC1=CC=C(O1)C2=C(C=CC(=C2CO)O)CC=C(C)C
|
|
| InChI |
InChI=1S/C17H20O3/c1-11(2)4-6-13-7-8-15(19)14(10-18)17(13)16-9-5-12(3)20-16/h4-5,7-9,18-19H,6,10H2,1-3H3
|
|
| InChIKey |
UPOIDOKVLBUSCG-UHFFFAOYSA-N
|
|
| Synonyms |
Vaccinol J
|
|
| CAS | NA | |
| PubChem CID | 156581470 | |
| 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: | 272.34 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.8 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.8 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.203 | Pgp-substrate: | 0.047 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.926 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.266 | Plasma Protein Binding (PPB): | 97.08% |
| Volume Distribution (VD): | 2.701 | Fu: | 5.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.983 | CYP1A2-substrate: | 0.704 |
| CYP2C19-inhibitor: | 0.855 | CYP2C19-substrate: | 0.168 |
| CYP2C9-inhibitor: | 0.761 | CYP2C9-substrate: | 0.893 |
| CYP2D6-inhibitor: | 0.864 | CYP2D6-substrate: | 0.886 |
| CYP3A4-inhibitor: | 0.676 | CYP3A4-substrate: | 0.377 |
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ADMET: Excretion
| Clearance (CL): | 8.889 | Half-life (T1/2): | 0.783 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.502 |
| Drug-inuced Liver Injury (DILI): | 0.661 | AMES Toxicity: | 0.249 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.118 | Carcinogencity: | 0.195 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.167 |
| Respiratory Toxicity: | 0.252 |
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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 | ||
| ENC002507 |  |
0.476 | D0Q0PR |  |
0.270 | ||
| ENC003326 |  |
0.449 | D00NJL |  |
0.266 | ||
| ENC004349 |  |
0.420 | D02ZJI |  |
0.266 | ||
| ENC005353 |  |
0.407 | D0K5CB |  |
0.266 | ||
| ENC001090 |  |
0.397 | D0U3YB |  |
0.250 | ||
| ENC004987 |  |
0.397 | D0Z1WA |  |
0.244 | ||
| ENC004988 |  |
0.388 | D07MUN |  |
0.239 | ||
| ENC004307 |  |
0.383 | D0Y7PG |  |
0.239 | ||
| ENC004319 |  |
0.371 | D08LFZ |  |
0.238 | ||
| ENC003327 |  |
0.369 | D0SS4P |  |
0.235 | ||