NPs Basic Information
|
Name |
5, 7-Dihydroxy-3-hydroxymethyl-2-methylchromone
|
| Molecular Formula | C11H10O5 | |
| IUPAC Name* |
5,7-dihydroxy-3-(hydroxymethyl)-2-methylchromen-4-one
|
|
| SMILES |
Cc1oc2cc(O)cc(O)c2c(=O)c1CO
|
|
| InChI |
InChI=1S/C11H10O5/c1-5-7(4-12)11(15)10-8(14)2-6(13)3-9(10)16-5/h2-3,12-14H,4H2,1H3
|
|
| InChIKey |
JTVXUEYEPGRLSS-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 222.2 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.876 | MDCK Permeability: | 0.00000850 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.806 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.049 |
| 30% Bioavailability (F30%): | 0.793 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 79.84% |
| Volume Distribution (VD): | 0.813 | Fu: | 35.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.071 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.203 | CYP2D6-substrate: | 0.4 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 6.681 | Half-life (T1/2): | 0.948 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.081 |
| Drug-inuced Liver Injury (DILI): | 0.681 | AMES Toxicity: | 0.492 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.111 |
| Skin Sensitization: | 0.586 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.054 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.138 |
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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 | ||
| ENC002335 |  |
0.712 | D0K8KX |  |
0.431 | ||
| ENC005902 |  |
0.559 | D04AIT |  |
0.403 | ||
| ENC002942 |  |
0.534 | D07MGA |  |
0.300 | ||
| ENC001574 |  |
0.532 | D06GCK |  |
0.273 | ||
| ENC002024 |  |
0.516 | D07MUN |  |
0.267 | ||
| ENC002018 |  |
0.516 | D07EXH |  |
0.264 | ||
| ENC003365 |  |
0.500 | D02UFG |  |
0.239 | ||
| ENC001763 |  |
0.500 | D0YH0N |  |
0.238 | ||
| ENC001951 |  |
0.500 | D0FA2O |  |
0.233 | ||
| ENC001652 |  |
0.484 | D0M8RC |  |
0.232 | ||