NPs Basic Information
|
Name |
Vaccinol R
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
3-(2,3-dihydroxybutyl)-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
|
|
| SMILES |
CC(C)=CCc1ccc(O)c2c1C(CC(O)C(C)O)OC2=O
|
|
| InChI |
InChI=1S/C17H22O5/c1-9(2)4-5-11-6-7-12(19)16-15(11)14(22-17(16)21)8-13(20)10(3)18/h4,6-7,10,13-14,18-20H,5,8H2,1-3H3/t10-,13+,14?/m0/s1
|
|
| InChIKey |
HJNFAUOWGAUJJF-CMVMAMJTSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 306.36 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.998 | MDCK Permeability: | 0.00000602 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.767 |
| Human Intestinal Absorption (HIA): | 0.092 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.439 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 90.72% |
| Volume Distribution (VD): | 1.033 | Fu: | 8.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.714 | CYP1A2-substrate: | 0.336 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.119 |
| CYP2C9-inhibitor: | 0.109 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.317 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 15.33 | Half-life (T1/2): | 0.71 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.801 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.28 |
| Rat Oral Acute Toxicity: | 0.264 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.416 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.14 |
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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 |  |
0.681 | D0Z1WA |  |
0.261 | ||
| ENC004305 |  |
0.545 | D0I8FI |  |
0.253 | ||
| ENC002190 |  |
0.544 | D0K5CB |  |
0.253 | ||
| ENC004304 |  |
0.470 | D08HUC |  |
0.253 | ||
| ENC003979 |  |
0.425 | D02ZJI |  |
0.253 | ||
| ENC004306 |  |
0.414 | D0SS4P |  |
0.238 | ||
| ENC003968 |  |
0.412 | D0Q0PR |  |
0.236 | ||
| ENC004300 |  |
0.407 | D06REO |  |
0.229 | ||
| ENC003327 |  |
0.400 | D04KJO |  |
0.229 | ||
| ENC003356 |  |
0.396 | D0Q1IT |  |
0.229 | ||