NPs Basic Information
|
Name |
6-Hydroxy-8-methoxy-3a-methyl-3a,9b-dihydro-3h-furo[3,2-c]isochromene-2,5-dione
|
| Molecular Formula | C13H12O6 | |
| IUPAC Name* |
6-hydroxy-8-methoxy-3a-methyl-3,9b-dihydrofuro[3,2-c]isochromene-2,5-dione
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|
| SMILES |
CC12CC(=O)OC1C3=C(C(=CC(=C3)OC)O)C(=O)O2
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|
| InChI |
InChI=1S/C13H12O6/c1-13-5-9(15)18-11(13)7-3-6(17-2)4-8(14)10(7)12(16)19-13/h3-4,11,14H,5H2,1-2H3
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|
| InChIKey |
PLIBTGHSLMVVKU-UHFFFAOYSA-N
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|
| Synonyms |
6-hydroxy-8-methoxy-3a-methyl-3a,9b-dihydro-3h-furo[3,2-c]isochromene-2,5-dione
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|
| CAS | NA | |
| PubChem CID | 78125027 | |
| 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: | 264.23 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.779 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.812 | MDCK Permeability: | 0.00002970 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.107 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.88 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.798 | Plasma Protein Binding (PPB): | 72.40% |
| Volume Distribution (VD): | 0.87 | Fu: | 26.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.813 | CYP1A2-substrate: | 0.745 |
| CYP2C19-inhibitor: | 0.316 | CYP2C19-substrate: | 0.362 |
| CYP2C9-inhibitor: | 0.231 | CYP2C9-substrate: | 0.784 |
| CYP2D6-inhibitor: | 0.125 | CYP2D6-substrate: | 0.392 |
| CYP3A4-inhibitor: | 0.703 | CYP3A4-substrate: | 0.228 |
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ADMET: Excretion
| Clearance (CL): | 11.834 | Half-life (T1/2): | 0.692 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.165 |
| Drug-inuced Liver Injury (DILI): | 0.771 | AMES Toxicity: | 0.116 |
| Rat Oral Acute Toxicity: | 0.117 | Maximum Recommended Daily Dose: | 0.289 |
| Skin Sensitization: | 0.157 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.636 |
| Respiratory Toxicity: | 0.463 |
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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 | ||
| ENC004825 |  |
0.793 | D07MGA |  |
0.284 | ||
| ENC002607 |  |
0.535 | D0C1SF |  |
0.258 | ||
| ENC002159 |  |
0.535 | D0L1JW |  |
0.234 | ||
| ENC002695 |  |
0.535 | D0S5CH |  |
0.228 | ||
| ENC005309 |  |
0.514 | D0J4IX |  |
0.226 | ||
| ENC002669 |  |
0.508 | D03SKD |  |
0.219 | ||
| ENC005763 |  |
0.507 | D09WKB |  |
0.218 | ||
| ENC005307 |  |
0.500 | D08CCE |  |
0.217 | ||
| ENC002171 |  |
0.493 | D0K7LU |  |
0.217 | ||
| ENC003953 |  |
0.493 | D04UTT |  |
0.215 | ||