NPs Basic Information
|
Name |
7-Hydroxy-5-(hydroxymethyl)-2-methylchromone
|
| Molecular Formula | C11H10O4 | |
| IUPAC Name* |
7-hydroxy-5-(hydroxymethyl)-2-methylchromen-4-one
|
|
| SMILES |
CC1=CC(=O)C2=C(C=C(C=C2O1)O)CO
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|
| InChI |
InChI=1S/C11H10O4/c1-6-2-9(14)11-7(5-12)3-8(13)4-10(11)15-6/h2-4,12-13H,5H2,1H3
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|
| InChIKey |
DHZSQKPZJQWDPW-UHFFFAOYSA-N
|
|
| Synonyms |
7-hydroxy-5-(hydroxymethyl)-2-methylchromone
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|
| CAS | NA | |
| PubChem CID | 129861908 | |
| 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: | 206.19 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.777 | MDCK Permeability: | 0.00000961 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.839 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 65.52% |
| Volume Distribution (VD): | 0.909 | Fu: | 48.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.828 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.182 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.19 | CYP2D6-substrate: | 0.818 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.229 |
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ADMET: Excretion
| Clearance (CL): | 8.418 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.293 | AMES Toxicity: | 0.432 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.419 |
| Skin Sensitization: | 0.752 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.961 |
| Respiratory Toxicity: | 0.134 |
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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 | ||
| ENC001617 |  |
0.681 | D04AIT |  |
0.375 | ||
| ENC002207 |  |
0.554 | D0K8KX |  |
0.329 | ||
| ENC004732 |  |
0.554 | D0G4KG |  |
0.306 | ||
| ENC001518 |  |
0.528 | D06GCK |  |
0.294 | ||
| ENC006070 |  |
0.526 | D0FA2O |  |
0.294 | ||
| ENC005306 |  |
0.526 | D07EXH |  |
0.275 | ||
| ENC001620 |  |
0.526 | D07MGA |  |
0.259 | ||
| ENC001763 |  |
0.518 | D07MUN |  |
0.254 | ||
| ENC005904 |  |
0.500 | D02UFG |  |
0.246 | ||
| ENC001618 |  |
0.500 | D0M8RC |  |
0.239 | ||