NPs Basic Information
|
Name |
3,4-Dihydro-3,7,9-trimethoxy-3-methyl-1H-naphtho[2,3-c]pyran-5,10-dione
|
| Molecular Formula | C17H18O6 | |
| IUPAC Name* |
3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
|
|
| SMILES |
CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)OC
|
|
| InChI |
InChI=1S/C17H18O6/c1-17(22-4)7-11-12(8-23-17)16(19)14-10(15(11)18)5-9(20-2)6-13(14)21-3/h5-6H,7-8H2,1-4H3
|
|
| InChIKey |
WMYRMMYCWCWHRH-UHFFFAOYSA-N
|
|
| Synonyms |
52736-52-4; O-Methylherbarin; 3,4-Dihydro-3,7,9-trimethoxy-3-methyl-1H-naphtho[2,3-c]pyran-5,10-dione
|
|
| CAS | NA | |
| PubChem CID | 90473183 | |
| 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: | 318.32 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.136 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.028 | Plasma Protein Binding (PPB): | 86.88% |
| Volume Distribution (VD): | 0.882 | Fu: | 11.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.977 | CYP1A2-substrate: | 0.962 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.088 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.494 | CYP2D6-substrate: | 0.796 |
| CYP3A4-inhibitor: | 0.381 | CYP3A4-substrate: | 0.646 |
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ADMET: Excretion
| Clearance (CL): | 4.83 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.49 |
| Drug-inuced Liver Injury (DILI): | 0.704 | AMES Toxicity: | 0.798 |
| Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.923 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.065 |
| Respiratory Toxicity: | 0.819 |
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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 | ||
| ENC001504 |  |
0.783 | D0C1SF |  |
0.362 | ||
| ENC006067 |  |
0.684 | D02LZB |  |
0.302 | ||
| ENC004459 |  |
0.603 | D09DHY |  |
0.300 | ||
| ENC000880 |  |
0.600 | D06GCK |  |
0.269 | ||
| ENC002708 |  |
0.575 | D04TDQ |  |
0.265 | ||
| ENC005584 |  |
0.556 | D01FFA |  |
0.257 | ||
| ENC004264 |  |
0.549 | D0L1JW |  |
0.254 | ||
| ENC002709 |  |
0.538 | D0D4HN |  |
0.254 | ||
| ENC000941 |  |
0.488 | D0F7CS |  |
0.250 | ||
| ENC002752 |  |
0.444 | D01XWG |  |
0.248 | ||