NPs Basic Information
|
Name |
Resveratrodehyde A
|
| Molecular Formula | C15H12O4 | |
| IUPAC Name* |
5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzaldehyde
|
|
| SMILES |
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)C=O)O
|
|
| InChI |
InChI=1S/C15H12O4/c16-9-12-5-10(3-4-15(12)19)1-2-11-6-13(17)8-14(18)7-11/h1-9,17-19H/b2-1+
|
|
| InChIKey |
WTQVAZILUGEBFG-OWOJBTEDSA-N
|
|
| Synonyms |
Resveratrodehyde A; CHEMBL4586412
|
|
| CAS | NA | |
| PubChem CID | 139586286 | |
| ChEMBL ID | CHEMBL4586412 |
*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: | 256.25 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.97 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.329 |
| 30% Bioavailability (F30%): | 0.069 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 98.07% |
| Volume Distribution (VD): | 0.563 | Fu: | 1.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.318 | CYP2C9-substrate: | 0.889 |
| CYP2D6-inhibitor: | 0.281 | CYP2D6-substrate: | 0.868 |
| CYP3A4-inhibitor: | 0.919 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 11.445 | Half-life (T1/2): | 0.914 |
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ADMET: Toxicity
| hERG Blockers: | 0.064 | Human Hepatotoxicity (H-HT): | 0.241 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.166 |
| Rat Oral Acute Toxicity: | 0.126 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.351 |
| Eye Corrosion: | 0.08 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.852 |
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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 | ||
| ENC001624 |  |
0.710 | D0V9EN |  |
0.354 | ||
| ENC003636 |  |
0.632 | D04AIT |  |
0.354 | ||
| ENC001097 |  |
0.629 | D07EXH |  |
0.351 | ||
| ENC002499 |  |
0.559 | D0K8KX |  |
0.314 | ||
| ENC002581 |  |
0.543 | D04XEG |  |
0.310 | ||
| ENC000696 |  |
0.429 | D07MGA |  |
0.295 | ||
| ENC001848 |  |
0.405 | D0KN2M |  |
0.283 | ||
| ENC002823 |  |
0.378 | D0E9CD |  |
0.277 | ||
| ENC003305 |  |
0.375 | D08LFZ |  |
0.275 | ||
| ENC001440 |  |
0.354 | D0U3YB |  |
0.270 | ||