NPs Basic Information
|
Name |
(2R)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
|
| Molecular Formula | C17H16O6 | |
| IUPAC Name* |
(2R)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
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|
| SMILES |
CC1=CC(=O)C=C([C@@]12C(=O)C3=C(O2)C=C(C=C3OC)OC)OC
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|
| InChI |
InChI=1S/C17H16O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h5-8H,1-4H3/t17-/m1/s1
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|
| InChIKey |
CHQXBZFVCIIBRO-QGZVFWFLSA-N
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|
| Synonyms |
Dechlorodehydrogriseofulvin
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|
| CAS | NA | |
| PubChem CID | 102098475 | |
| 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: | 316.3 | ALogp: | 1.5 |
| 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: | 0.854 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.967 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.092 |
| 30% Bioavailability (F30%): | 0.633 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.243 | Plasma Protein Binding (PPB): | 85.16% |
| Volume Distribution (VD): | 1.16 | Fu: | 9.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.536 | CYP1A2-substrate: | 0.872 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.24 | CYP2C9-substrate: | 0.056 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.879 |
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ADMET: Excretion
| Clearance (CL): | 5.836 | Half-life (T1/2): | 0.634 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.876 |
| Drug-inuced Liver Injury (DILI): | 0.926 | AMES Toxicity: | 0.446 |
| Rat Oral Acute Toxicity: | 0.936 | Maximum Recommended Daily Dose: | 0.477 |
| Skin Sensitization: | 0.882 | Carcinogencity: | 0.848 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.175 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC001494 |  |
0.684 | D0C1SF |  |
0.438 | ||
| ENC005981 |  |
0.679 | D06GCK |  |
0.307 | ||
| ENC002579 |  |
0.615 | D02LZB |  |
0.302 | ||
| ENC002478 |  |
0.615 | D09DHY |  |
0.300 | ||
| ENC003538 |  |
0.464 | D0Y7TS |  |
0.278 | ||
| ENC004644 |  |
0.444 | D0NJ3V |  |
0.276 | ||
| ENC001073 |  |
0.438 | D0D4HN |  |
0.276 | ||
| ENC003044 |  |
0.432 | D04TDQ |  |
0.276 | ||
| ENC003637 |  |
0.429 | D0G4KG |  |
0.275 | ||
| ENC002708 |  |
0.416 | D0AO5H |  |
0.274 | ||