NPs Basic Information
|
Name |
Resveratrodehyde B
|
| Molecular Formula | C16H12O5 | |
| IUPAC Name* |
2-[(E)-2-(3-formyl-4-hydroxyphenyl)ethenyl]-4,6-dihydroxybenzaldehyde
|
|
| SMILES |
C1=CC(=C(C=C1/C=C/C2=C(C(=CC(=C2)O)O)C=O)C=O)O
|
|
| InChI |
InChI=1S/C16H12O5/c17-8-12-5-10(2-4-15(12)20)1-3-11-6-13(19)7-16(21)14(11)9-18/h1-9,19-21H/b3-1+
|
|
| InChIKey |
KSVVDMJECFEDLH-HNQUOIGGSA-N
|
|
| Synonyms |
Resveratrodehyde B; CHEMBL4542359
|
|
| CAS | NA | |
| PubChem CID | 139584815 | |
| ChEMBL ID | CHEMBL4542359 |
*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: | 284.26 | ALogp: | 3.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.591 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.015 | MDCK Permeability: | 0.00000856 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.327 |
| 30% Bioavailability (F30%): | 0.567 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 98.21% |
| Volume Distribution (VD): | 0.566 | Fu: | 1.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.938 | CYP1A2-substrate: | 0.072 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.396 | CYP2C9-substrate: | 0.844 |
| CYP2D6-inhibitor: | 0.179 | CYP2D6-substrate: | 0.731 |
| CYP3A4-inhibitor: | 0.821 | CYP3A4-substrate: | 0.105 |
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ADMET: Excretion
| Clearance (CL): | 7.835 | Half-life (T1/2): | 0.869 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.056 | AMES Toxicity: | 0.545 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.91 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.314 |
| Eye Corrosion: | 0.39 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.92 |
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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 | ||
| ENC002499 |  |
0.657 | D04AIT |  |
0.349 | ||
| ENC003688 |  |
0.632 | D0V9EN |  |
0.348 | ||
| ENC001624 |  |
0.442 | D0K8KX |  |
0.341 | ||
| ENC000696 |  |
0.417 | D07MGA |  |
0.322 | ||
| ENC002823 |  |
0.405 | D0KN2M |  |
0.282 | ||
| ENC001848 |  |
0.398 | D00KRE |  |
0.269 | ||
| ENC001097 |  |
0.395 | D07EXH |  |
0.262 | ||
| ENC002581 |  |
0.378 | D0E9CD |  |
0.257 | ||
| ENC001534 |  |
0.349 | D0U3YB |  |
0.255 | ||
| ENC001068 |  |
0.349 | D0R6BI |  |
0.245 | ||