NPs Basic Information
|
Name |
4-Hydroxyalternariol 9-methyl ether
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
3,4,7-trihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
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|
| SMILES |
CC1=CC(=C(C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
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|
| InChI |
InChI=1S/C15H12O6/c1-6-3-10(17)13(18)14-11(6)8-4-7(20-2)5-9(16)12(8)15(19)21-14/h3-5,16-18H,1-2H3
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|
| InChIKey |
BVYAURIYXKOUPX-UHFFFAOYSA-N
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|
| Synonyms |
959417-17-5; 4-Hydroxyalternariol 9-methyl ether; CHEMBL520144; 3,4,7-trihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one; BDBM50479266; 3-Hydroxyalternariol 5-O-methyl ether; 1-Methyl-3,4,7-trihydroxy-9-methoxy-6H-dibenzo[b,d]pyran-6-one
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|
| CAS | NA | |
| PubChem CID | 24899916 | |
| ChEMBL ID | CHEMBL520144 |
*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: | 288.25 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.361 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.082 | MDCK Permeability: | 0.00000745 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.189 |
| Human Intestinal Absorption (HIA): | 0.075 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.904 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 93.47% |
| Volume Distribution (VD): | 0.686 | Fu: | 12.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.924 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.579 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.332 | CYP2D6-substrate: | 0.361 |
| CYP3A4-inhibitor: | 0.145 | CYP3A4-substrate: | 0.082 |
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ADMET: Excretion
| Clearance (CL): | 7.642 | Half-life (T1/2): | 0.803 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.576 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.43 |
| Rat Oral Acute Toxicity: | 0.134 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.885 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.111 | Eye Irritation: | 0.933 |
| Respiratory Toxicity: | 0.245 |
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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 | ||
| ENC002134 |  |
0.773 | D0K8KX |  |
0.360 | ||
| ENC005647 |  |
0.754 | D06GCK |  |
0.340 | ||
| ENC001631 |  |
0.746 | D04AIT |  |
0.337 | ||
| ENC001653 |  |
0.672 | D07MGA |  |
0.326 | ||
| ENC005191 |  |
0.672 | D0FA2O |  |
0.300 | ||
| ENC005808 |  |
0.672 | D0G4KG |  |
0.294 | ||
| ENC004846 |  |
0.672 | D0AZ8C |  |
0.250 | ||
| ENC002692 |  |
0.652 | D0O6KE |  |
0.243 | ||
| ENC003472 |  |
0.630 | D0Q0PR |  |
0.239 | ||
| ENC002609 |  |
0.600 | D06FVX |  |
0.238 | ||