NPs Basic Information
|
Name |
Resveratrodehyde C
|
| Molecular Formula | C15H12O4 | |
| IUPAC Name* |
2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzaldehyde
|
|
| SMILES |
C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)C=O)O
|
|
| InChI |
InChI=1S/C15H12O4/c16-9-14-11(7-13(18)8-15(14)19)4-1-10-2-5-12(17)6-3-10/h1-9,17-19H/b4-1+
|
|
| InChIKey |
WZMWXKORXPKGKP-DAFODLJHSA-N
|
|
| Synonyms |
Resveratrodehyde C; CHEMBL4445750
|
|
| CAS | NA | |
| PubChem CID | 24850536 | |
| ChEMBL ID | CHEMBL4445750 |
*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: | -4.857 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.278 |
| 30% Bioavailability (F30%): | 0.06 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.055 | Plasma Protein Binding (PPB): | 97.41% |
| Volume Distribution (VD): | 0.555 | Fu: | 1.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.092 |
| CYP2C19-inhibitor: | 0.162 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.528 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.493 | CYP2D6-substrate: | 0.889 |
| CYP3A4-inhibitor: | 0.87 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 13.153 | Half-life (T1/2): | 0.909 |
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ADMET: Toxicity
| hERG Blockers: | 0.089 | Human Hepatotoxicity (H-HT): | 0.159 |
| Drug-inuced Liver Injury (DILI): | 0.406 | AMES Toxicity: | 0.619 |
| Rat Oral Acute Toxicity: | 0.196 | Maximum Recommended Daily Dose: | 0.804 |
| Skin Sensitization: | 0.944 | Carcinogencity: | 0.677 |
| Eye Corrosion: | 0.196 | Eye Irritation: | 0.969 |
| Respiratory Toxicity: | 0.864 |
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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 | ||
| ENC003636 |  |
0.657 | D04XEG |  |
0.341 | ||
| ENC001097 |  |
0.603 | D03UOT |  |
0.339 | ||
| ENC003688 |  |
0.559 | D04AIT |  |
0.321 | ||
| ENC001624 |  |
0.452 | D0R6BI |  |
0.318 | ||
| ENC001848 |  |
0.442 | D0V9EN |  |
0.313 | ||
| ENC000107 |  |
0.440 | D0J7RK |  |
0.307 | ||
| ENC002581 |  |
0.440 | D0K8KX |  |
0.299 | ||
| ENC001533 |  |
0.434 | D09ZQN |  |
0.298 | ||
| ENC001438 |  |
0.434 | D06KYN |  |
0.297 | ||
| ENC001550 |  |
0.434 | D07MGA |  |
0.295 | ||