NPs Basic Information
|
Name |
Vaccinol O
|
| Molecular Formula | C18H24O5 | |
| IUPAC Name* |
2-[(1R)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]ethyl (2S)-2-hydroxypropanoate
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|
| SMILES |
C[C@@H](C(=O)OCC[C@@H]1C2=C(C=CC(=C2CO1)O)CC=C(C)C)O
|
|
| InChI |
InChI=1S/C18H24O5/c1-11(2)4-5-13-6-7-15(20)14-10-23-16(17(13)14)8-9-22-18(21)12(3)19/h4,6-7,12,16,19-20H,5,8-10H2,1-3H3/t12-,16+/m0/s1
|
|
| InChIKey |
FPKYXTONBVYQDF-BLLLJJGKSA-N
|
|
| Synonyms |
Vaccinol O
|
|
| CAS | NA | |
| PubChem CID | 156581474 | |
| 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: | 320.4 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.735 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.917 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.956 |
| 30% Bioavailability (F30%): | 0.234 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.852 | Plasma Protein Binding (PPB): | 94.49% |
| Volume Distribution (VD): | 1.309 | Fu: | 5.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.53 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.789 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.707 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.559 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.171 |
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ADMET: Excretion
| Clearance (CL): | 6.133 | Half-life (T1/2): | 0.882 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.96 |
| Drug-inuced Liver Injury (DILI): | 0.348 | AMES Toxicity: | 0.775 |
| Rat Oral Acute Toxicity: | 0.216 | Maximum Recommended Daily Dose: | 0.964 |
| Skin Sensitization: | 0.823 | Carcinogencity: | 0.131 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.22 |
| Respiratory Toxicity: | 0.458 |
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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 |  |
0.644 | D0U0OT |  |
0.241 | ||
| ENC004305 |  |
0.538 | D03LGG |  |
0.240 | ||
| ENC005353 |  |
0.470 | D0U5CE |  |
0.240 | ||
| ENC004303 |  |
0.440 | D0Y6KO |  |
0.239 | ||
| ENC004306 |  |
0.411 | D06REO |  |
0.232 | ||
| ENC003327 |  |
0.398 | D0Q0PR |  |
0.230 | ||
| ENC004349 |  |
0.395 | D0K5CB |  |
0.227 | ||
| ENC004987 |  |
0.392 | D02ZJI |  |
0.227 | ||
| ENC001090 |  |
0.392 | D0W6DG |  |
0.222 | ||
| ENC004300 |  |
0.356 | D04FBR |  |
0.220 | ||