NPs Basic Information
|
Name |
5,7-Dihydroxy-2-propylchromone
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
5,7-dihydroxy-2-propylchromen-4-one
|
|
| SMILES |
CCCC1=CC(=O)C2=C(C=C(C=C2O1)O)O
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|
| InChI |
InChI=1S/C12H12O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h4-6,13-14H,2-3H2,1H3
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|
| InChIKey |
VNMQMINAFBHHBP-UHFFFAOYSA-N
|
|
| Synonyms |
5,7-dihydroxy-2-propylchromone; CHEMBL485814; 5,7-dihydroxy-2-propyl-chromen-4-one; 5,7-Dihydroxy-2-propyl-4H-chromen-4-one; 2-Propyl-5,7-dihydroxy-4H-1-benzopyran-4-one
|
|
| CAS | NA | |
| PubChem CID | 5480902 | |
| ChEMBL ID | CHEMBL485814 |
*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: | 220.22 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.816 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.734 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 94.04% |
| Volume Distribution (VD): | 0.611 | Fu: | 9.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.99 | CYP1A2-substrate: | 0.872 |
| CYP2C19-inhibitor: | 0.602 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.667 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.763 | CYP2D6-substrate: | 0.852 |
| CYP3A4-inhibitor: | 0.405 | CYP3A4-substrate: | 0.14 |
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ADMET: Excretion
| Clearance (CL): | 6.221 | Half-life (T1/2): | 0.834 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.394 | AMES Toxicity: | 0.567 |
| Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.528 |
| Skin Sensitization: | 0.903 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.119 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.354 |
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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 | ||
| ENC005306 |  |
0.552 | D04AIT |  |
0.457 | ||
| ENC001620 |  |
0.552 | D0K8KX |  |
0.387 | ||
| ENC006070 |  |
0.552 | D06GCK |  |
0.314 | ||
| ENC001618 |  |
0.525 | D07MGA |  |
0.296 | ||
| ENC003365 |  |
0.518 | D06FVX |  |
0.286 | ||
| ENC006121 |  |
0.508 | D07EXH |  |
0.283 | ||
| ENC005305 |  |
0.508 | D0YF3X |  |
0.257 | ||
| ENC005393 |  |
0.500 | D0T7OW |  |
0.254 | ||
| ENC005904 |  |
0.500 | D02UFG |  |
0.254 | ||
| ENC002812 |  |
0.493 | D0M8RC |  |
0.246 | ||