NPs Basic Information
|
Name |
5,6-dihydroxy-7-methoxy-4-methylisobenzofuran-1(3H)-one
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
5,6-dihydroxy-7-methoxy-4-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
COc1c(O)c(O)c(C)c2c1C(=O)OC2
|
|
| InChI |
InChI=1S/C10H10O5/c1-4-5-3-15-10(13)6(5)9(14-2)8(12)7(4)11/h11-12H,3H2,1-2H3
|
|
| InChIKey |
WBKJBALZIXLFPC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 210.18 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.543 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.099 | MDCK Permeability: | 0.00000917 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 96.01% |
| Volume Distribution (VD): | 0.47 | Fu: | 10.44% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.602 | CYP1A2-substrate: | 0.883 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.2 | CYP2C9-substrate: | 0.355 |
| CYP2D6-inhibitor: | 0.088 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.089 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 14.775 | Half-life (T1/2): | 0.91 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.112 |
| Drug-inuced Liver Injury (DILI): | 0.213 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.679 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.899 | Carcinogencity: | 0.683 |
| Eye Corrosion: | 0.247 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.19 |
——————————————————————————————————————————
*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 | ||
| ENC004362 |  |
0.818 | D04FBR |  |
0.337 | ||
| ENC005913 |  |
0.818 | D06GCK |  |
0.253 | ||
| ENC002722 |  |
0.739 | D07MGA |  |
0.247 | ||
| ENC005914 |  |
0.694 | D0G4KG |  |
0.240 | ||
| ENC003029 |  |
0.674 | D0WY9N |  |
0.231 | ||
| ENC003016 |  |
0.674 | D04UTT |  |
0.216 | ||
| ENC001919 |  |
0.667 | D0L1JW |  |
0.212 | ||
| ENC004984 |  |
0.604 | D08SKH |  |
0.211 | ||
| ENC004506 |  |
0.604 | D07MEH |  |
0.205 | ||
| ENC002023 |  |
0.604 | D04TDQ |  |
0.202 | ||