NPs Basic Information
|
Name |
Vaccinol K
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
2-(3,4-dihydroxyhept-1-enyl)-6-hydroxybenzaldehyde
|
|
| SMILES |
CCCC(O)C(O)C=Cc1cccc(O)c1C=O
|
|
| InChI |
InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h3,5-9,13-14,16-18H,2,4H2,1H3/b8-7+/t13-,14+/m0/s1
|
|
| InChIKey |
FQVVYSGJJLYYAS-JYASZMECSA-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: | 250.29 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.677 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.529 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.288 | 20% Bioavailability (F20%): | 0.446 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.697 | Plasma Protein Binding (PPB): | 56.60% |
| Volume Distribution (VD): | 0.435 | Fu: | 38.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.484 | CYP1A2-substrate: | 0.489 |
| CYP2C19-inhibitor: | 0.272 | CYP2C19-substrate: | 0.111 |
| CYP2C9-inhibitor: | 0.098 | CYP2C9-substrate: | 0.671 |
| CYP2D6-inhibitor: | 0.14 | CYP2D6-substrate: | 0.578 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 10.82 | Half-life (T1/2): | 0.939 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.203 | AMES Toxicity: | 0.754 |
| Rat Oral Acute Toxicity: | 0.221 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.676 | Carcinogencity: | 0.122 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC005354 |  |
0.736 | D0E9CD |  |
0.254 | ||
| ENC003578 |  |
0.574 | D0V9EN |  |
0.254 | ||
| ENC004301 |  |
0.533 | D04PHC |  |
0.254 | ||
| ENC001866 |  |
0.508 | D0I8FI |  |
0.254 | ||
| ENC005355 |  |
0.508 | D08HUC |  |
0.253 | ||
| ENC005508 |  |
0.493 | D07MOX |  |
0.246 | ||
| ENC004302 |  |
0.373 | D04EYC |  |
0.246 | ||
| ENC002694 |  |
0.371 | D0O6IU |  |
0.242 | ||
| ENC005504 |  |
0.364 | D0YF3X |  |
0.240 | ||
| ENC004381 |  |
0.362 | D0I3RO |  |
0.239 | ||