NPs Basic Information
|
Name |
5-Hydroxy-3-hydroxymethyl-2-methyl-7-methoxychromone
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
5-hydroxy-3-(hydroxymethyl)-7-methoxy-2-methylchromen-4-one
|
|
| SMILES |
CC1=C(C(=O)C2=C(C=C(C=C2O1)OC)O)CO
|
|
| InChI |
InChI=1S/C12H12O5/c1-6-8(5-13)12(15)11-9(14)3-7(16-2)4-10(11)17-6/h3-4,13-14H,5H2,1-2H3
|
|
| InChIKey |
VNPAXPBNMQPWKD-UHFFFAOYSA-N
|
|
| Synonyms |
CHEMBL225880; 5-hydroxy-3-hydroxymethyl-2-methyl-7-methoxychromone; BDBM50208245; 5-Hydroxy-2-methyl-3-(hydroxymethyl)-7-methoxychromone
|
|
| CAS | NA | |
| PubChem CID | 15434232 | |
| ChEMBL ID | CHEMBL225880 |
*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: | 236.22 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.831 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.887 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.526 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.231 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 83.36% |
| Volume Distribution (VD): | 0.971 | Fu: | 24.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.351 |
| CYP2C9-inhibitor: | 0.092 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.246 | CYP2D6-substrate: | 0.839 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.265 |
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ADMET: Excretion
| Clearance (CL): | 6.148 | Half-life (T1/2): | 0.926 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.586 | AMES Toxicity: | 0.533 |
| Rat Oral Acute Toxicity: | 0.072 | Maximum Recommended Daily Dose: | 0.091 |
| Skin Sensitization: | 0.284 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.042 | Eye Irritation: | 0.909 |
| Respiratory Toxicity: | 0.059 |
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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 | ||
| ENC005902 |  |
0.727 | D0K8KX |  |
0.309 | ||
| ENC001636 |  |
0.712 | D06GCK |  |
0.307 | ||
| ENC005904 |  |
0.712 | D04AIT |  |
0.284 | ||
| ENC005903 |  |
0.561 | D0G4KG |  |
0.269 | ||
| ENC001750 |  |
0.554 | D07MGA |  |
0.259 | ||
| ENC002523 |  |
0.554 | D04UTT |  |
0.253 | ||
| ENC005647 |  |
0.537 | D0FA2O |  |
0.240 | ||
| ENC002207 |  |
0.533 | D0R1RS |  |
0.237 | ||
| ENC004732 |  |
0.533 | D07MUN |  |
0.234 | ||
| ENC004502 |  |
0.516 | D0G5UB |  |
0.233 | ||