NPs Basic Information
|
Name |
2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone
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| Molecular Formula | C16H14O6 | |
| IUPAC Name* |
2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzofuran-3-one
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|
| SMILES |
COC1=C(C=C(C=C1)CC2(C(=O)C3=C(O2)C=C(C=C3)O)O)O
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| InChI |
InChI=1S/C16H14O6/c1-21-13-5-2-9(6-12(13)18)8-16(20)15(19)11-4-3-10(17)7-14(11)22-16/h2-7,17-18,20H,8H2,1H3
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|
| InChIKey |
HBEFLXKTZCXMQU-UHFFFAOYSA-N
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| Synonyms |
2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone; 2,6,3'-Trihydroxy-4'-methoxy-2-benzylcoumaranone; CHEBI:174886; LMPK12130066; 2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzouran-3-one
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| CAS | NA | |
| PubChem CID | 42607789 | |
| 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: | 302.28 | ALogp: | 2.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.804 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.054 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.626 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.087 | Plasma Protein Binding (PPB): | 94.41% |
| Volume Distribution (VD): | 0.639 | Fu: | 3.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.837 | CYP1A2-substrate: | 0.721 |
| CYP2C19-inhibitor: | 0.519 | CYP2C19-substrate: | 0.211 |
| CYP2C9-inhibitor: | 0.53 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.504 | CYP2D6-substrate: | 0.881 |
| CYP3A4-inhibitor: | 0.813 | CYP3A4-substrate: | 0.478 |
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ADMET: Excretion
| Clearance (CL): | 13.852 | Half-life (T1/2): | 0.884 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.736 | AMES Toxicity: | 0.189 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.492 | Carcinogencity: | 0.132 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.045 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC000940 |  |
0.587 | D07MGA |  |
0.435 | ||
| ENC002584 |  |
0.458 | D06TJJ |  |
0.343 | ||
| ENC000700 |  |
0.435 | D0Q9ON |  |
0.326 | ||
| ENC005357 |  |
0.417 | D0E9CD |  |
0.319 | ||
| ENC001771 |  |
0.412 | D0U3YB |  |
0.315 | ||
| ENC001848 |  |
0.400 | D0AZ8C |  |
0.314 | ||
| ENC003721 |  |
0.394 | D06GCK |  |
0.313 | ||
| ENC001573 |  |
0.386 | D04UTT |  |
0.311 | ||
| ENC003492 |  |
0.383 | D0J7RK |  |
0.309 | ||
| ENC001438 |  |
0.376 | D00CSQ |  |
0.301 | ||