NPs Basic Information
|
Name |
5-Hydroxy-8-methoxy-2,4-dimethyl-2,3-dihydrobenzo[g]benzofuran-6,9-dione
|
| Molecular Formula | C15H14O5 | |
| IUPAC Name* |
5-hydroxy-8-methoxy-2,4-dimethyl-2,3-dihydrobenzo[g][1]benzofuran-6,9-dione
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|
| SMILES |
CC1CC2=C(C(=C3C(=O)C=C(C(=O)C3=C2O1)OC)O)C
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| InChI |
InChI=1S/C15H14O5/c1-6-4-8-7(2)13(17)11-9(16)5-10(19-3)14(18)12(11)15(8)20-6/h5-6,17H,4H2,1-3H3
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|
| InChIKey |
NBKWZULFGPSFFA-UHFFFAOYSA-N
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|
| Synonyms |
Dihydroanhydrojavanicin; 5-hydroxy-8-methoxy-2,4-dimethyl-2,3-dihydrobenzo[g]benzofuran-6,9-dione; 2,3-dihydro-5-hydroxy-8-methoxy-2,4-dimethylnaphtho(1,2-b)furan-6,9-dione
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|
| CAS | NA | |
| PubChem CID | 14213581 | |
| 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: | 274.27 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.852 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.985 | MDCK Permeability: | 0.00000742 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.072 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.097 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 93.60% |
| Volume Distribution (VD): | 0.555 | Fu: | 12.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.295 |
| CYP2C9-inhibitor: | 0.514 | CYP2C9-substrate: | 0.822 |
| CYP2D6-inhibitor: | 0.243 | CYP2D6-substrate: | 0.603 |
| CYP3A4-inhibitor: | 0.118 | CYP3A4-substrate: | 0.203 |
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ADMET: Excretion
| Clearance (CL): | 11.697 | Half-life (T1/2): | 0.672 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.588 |
| Rat Oral Acute Toxicity: | 0.387 | Maximum Recommended Daily Dose: | 0.884 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.223 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.4 |
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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 | ||
| ENC005157 |  |
0.762 | D0C1SF |  |
0.293 | ||
| ENC005119 |  |
0.609 | D06XZW |  |
0.261 | ||
| ENC003030 |  |
0.565 | D07MGA |  |
0.250 | ||
| ENC006088 |  |
0.535 | D01XWG |  |
0.246 | ||
| ENC005342 |  |
0.535 | D07VLY |  |
0.231 | ||
| ENC000334 |  |
0.535 | D0C9XJ |  |
0.231 | ||
| ENC000925 |  |
0.521 | D0K7LU |  |
0.226 | ||
| ENC005158 |  |
0.500 | D01XDL |  |
0.226 | ||
| ENC005166 |  |
0.493 | D0F7CS |  |
0.225 | ||
| ENC006087 |  |
0.487 | D06GCK |  |
0.218 | ||