NPs Basic Information
|
Name |
6H-Dibenzo(b,d)pyran-6-one, 2,7,9-trihydroxy-3-methoxy-
|
| Molecular Formula | C14H10O6 | |
| IUPAC Name* |
2,7,9-trihydroxy-3-methoxybenzo[c]chromen-6-one
|
|
| SMILES |
COC1=C(C=C2C(=C1)OC(=O)C3=C2C=C(C=C3O)O)O
|
|
| InChI |
InChI=1S/C14H10O6/c1-19-12-5-11-7(4-9(12)16)8-2-6(15)3-10(17)13(8)14(18)20-11/h2-5,15-17H,1H3
|
|
| InChIKey |
MNZMYRWBLLZQGW-UHFFFAOYSA-N
|
|
| Synonyms |
Altenuisol; 42719-66-4; 6H-Dibenzo(b,d)pyran-6-one, 2,7,9-trihydroxy-3-methoxy-; DTXSID80195403
|
|
| CAS | 42719-66-4 | |
| PubChem CID | 5748636 | |
| 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: | 274.22 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.466 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.006 | MDCK Permeability: | 0.00000738 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.973 |
| Human Intestinal Absorption (HIA): | 0.068 | 20% Bioavailability (F20%): | 0.334 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 92.91% |
| Volume Distribution (VD): | 0.682 | Fu: | 11.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.981 | CYP1A2-substrate: | 0.922 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.437 | CYP2C9-substrate: | 0.919 |
| CYP2D6-inhibitor: | 0.563 | CYP2D6-substrate: | 0.623 |
| CYP3A4-inhibitor: | 0.36 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 10.305 | Half-life (T1/2): | 0.847 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.376 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.081 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.188 |
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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 | ||
| ENC005361 |  |
1.000 | D07MGA |  |
0.450 | ||
| ENC004389 |  |
0.754 | D04AIT |  |
0.449 | ||
| ENC002609 |  |
0.719 | D0K8KX |  |
0.420 | ||
| ENC005360 |  |
0.719 | D06GCK |  |
0.363 | ||
| ENC003509 |  |
0.623 | D0AZ8C |  |
0.330 | ||
| ENC001652 |  |
0.621 | D07EXH |  |
0.274 | ||
| ENC004844 |  |
0.580 | D0E9CD |  |
0.269 | ||
| ENC003471 |  |
0.580 | D02TJS |  |
0.260 | ||
| ENC005808 |  |
0.571 | D0G4KG |  |
0.256 | ||
| ENC005191 |  |
0.571 | D0G5UB |  |
0.250 | ||