NPs Basic Information
|
Name |
Vaccinol S
|
| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
(2R,3S)-1-[(1R)-4-hydroxy-7-(3-methylbut-2-enyl)-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)O
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|
| InChI |
InChI=1S/C17H24O4/c1-10(2)4-5-12-6-7-14(19)13-9-21-16(17(12)13)8-15(20)11(3)18/h4,6-7,11,15-16,18-20H,5,8-9H2,1-3H3/t11-,15+,16+/m0/s1
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|
| InChIKey |
JUJNVXXKTUEQPG-IUIKQTSFSA-N
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|
| Synonyms |
Vaccinol S
|
|
| CAS | NA | |
| PubChem CID | 156581477 | |
| 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: | 292.4 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.728 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.875 | MDCK Permeability: | 0.00000820 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.893 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.834 |
| 30% Bioavailability (F30%): | 0.733 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.886 | Plasma Protein Binding (PPB): | 93.13% |
| Volume Distribution (VD): | 1.927 | Fu: | 6.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.119 | CYP1A2-substrate: | 0.191 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.678 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.075 | CYP2D6-substrate: | 0.574 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 10.887 | Half-life (T1/2): | 0.814 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.947 |
| Drug-inuced Liver Injury (DILI): | 0.142 | AMES Toxicity: | 0.624 |
| Rat Oral Acute Toxicity: | 0.283 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.888 | Carcinogencity: | 0.109 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.349 |
| Respiratory Toxicity: | 0.664 |
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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 | ||
| ENC004305 |  |
0.800 | D0I8FI |  |
0.260 | ||
| ENC005353 |  |
0.681 | D08HUC |  |
0.259 | ||
| ENC004304 |  |
0.644 | D02ZJI |  |
0.259 | ||
| ENC004306 |  |
0.613 | D0K5CB |  |
0.259 | ||
| ENC003327 |  |
0.393 | D0SS4P |  |
0.244 | ||
| ENC002190 |  |
0.392 | D0W6DG |  |
0.237 | ||
| ENC004300 |  |
0.383 | D04PHC |  |
0.227 | ||
| ENC004349 |  |
0.370 | D0Z1WA |  |
0.226 | ||
| ENC001090 |  |
0.366 | D02FCQ |  |
0.223 | ||
| ENC004987 |  |
0.366 | D06REO |  |
0.221 | ||