NPs Basic Information
|
Name |
3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone
|
| Molecular Formula | C21H20O6 | |
| IUPAC Name* |
[2,6-dihydroxy-4-methoxy-3-[(E)-3-phenylprop-2-enoyl]phenyl] (Z)-2-methylbut-2-enoate
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| SMILES |
C/C=C(/C)\C(=O)OC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O
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|
| InChI |
InChI=1S/C21H20O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h4-12,23-24H,1-3H3/b11-10+,13-4-
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|
| InChIKey |
ZQUOUZKTJWTBQE-VVWRKKLTSA-N
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|
| Synonyms |
3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone; LMPK12120332
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|
| CAS | NA | |
| PubChem CID | 42607628 | |
| ChEMBL ID | NA |
*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: | 368.4 | ALogp: | 4.5 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.337 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.825 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.912 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.178 | Plasma Protein Binding (PPB): | 99.62% |
| Volume Distribution (VD): | 0.317 | Fu: | 1.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.622 |
| CYP2C19-inhibitor: | 0.906 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.921 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.801 | CYP2D6-substrate: | 0.371 |
| CYP3A4-inhibitor: | 0.748 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 5.744 | Half-life (T1/2): | 0.82 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.384 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.73 | Maximum Recommended Daily Dose: | 0.415 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.525 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.591 |
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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 | ||
| ENC002787 |  |
0.396 | D0E6OC |  |
0.382 | ||
| ENC001848 |  |
0.389 | D01ZJK |  |
0.346 | ||
| ENC001428 |  |
0.382 | D0Y0JH |  |
0.309 | ||
| ENC001416 |  |
0.369 | D0L1WV |  |
0.309 | ||
| ENC002396 |  |
0.367 | D06BLQ |  |
0.307 | ||
| ENC002836 |  |
0.363 | D03KOZ |  |
0.294 | ||
| ENC001443 |  |
0.349 | D06GCK |  |
0.288 | ||
| ENC002453 |  |
0.348 | D0L5PO |  |
0.284 | ||
| ENC001091 |  |
0.346 | D0GY5Z |  |
0.282 | ||
| ENC001101 |  |
0.333 | D0S5RZ |  |
0.278 | ||