NPs Basic Information
|
Name |
2H-1-Benzopyran-2-one, 3,5,7-trihydroxy-
|
| Molecular Formula | C9H6O5 | |
| IUPAC Name* |
3,5,7-trihydroxychromen-2-one
|
|
| SMILES |
C1=C(C=C2C(=C1O)C=C(C(=O)O2)O)O
|
|
| InChI |
InChI=1S/C9H6O5/c10-4-1-6(11)5-3-7(12)9(13)14-8(5)2-4/h1-3,10-12H
|
|
| InChIKey |
UVXDWGJSULDKQU-UHFFFAOYSA-N
|
|
| Synonyms |
2H-1-Benzopyran-2-one, 3,5,7-trihydroxy-; 3,5,7-trihydroxychromen-2-one; 22065-07-2; Coumarin, 3,5,7-trihydroxy-; 3,5,7-Trihydroxycoumarin; SCHEMBL5305472; ZINC33846793; 3,5,7-Trihydroxy-2H-chromen-2-one #; DA-08048; FT-0763764
|
|
| CAS | NA | |
| PubChem CID | 5375352 | |
| 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: | 194.14 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.55 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.858 | MDCK Permeability: | 0.00000848 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.942 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.97 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 81.85% |
| Volume Distribution (VD): | 0.537 | Fu: | 19.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.92 | CYP1A2-substrate: | 0.199 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.261 | CYP2C9-substrate: | 0.866 |
| CYP2D6-inhibitor: | 0.221 | CYP2D6-substrate: | 0.483 |
| CYP3A4-inhibitor: | 0.332 | CYP3A4-substrate: | 0.081 |
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ADMET: Excretion
| Clearance (CL): | 13.474 | Half-life (T1/2): | 0.9 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.131 |
| Drug-inuced Liver Injury (DILI): | 0.952 | AMES Toxicity: | 0.075 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.793 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.273 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.169 |
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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 | ||
| ENC004389 |  |
0.579 | D04AIT |  |
0.433 | ||
| ENC005361 |  |
0.550 | D0K8KX |  |
0.420 | ||
| ENC001773 |  |
0.550 | D07EXH |  |
0.378 | ||
| ENC001652 |  |
0.525 | D07MGA |  |
0.356 | ||
| ENC003471 |  |
0.508 | D06GCK |  |
0.259 | ||
| ENC004844 |  |
0.508 | D0V9EN |  |
0.259 | ||
| ENC001951 |  |
0.491 | D02UFG |  |
0.258 | ||
| ENC004676 |  |
0.490 | D0M8RC |  |
0.250 | ||
| ENC001542 |  |
0.490 | D0FA2O |  |
0.250 | ||
| ENC005370 |  |
0.490 | D07MOX |  |
0.250 | ||