NPs Basic Information
|
Name |
7-Hydroxy-5-methoxy-4,6-dimethylphthalide
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
7-hydroxy-5-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one
|
|
| SMILES |
CC1=C2COC(=O)C2=C(C(=C1OC)C)O
|
|
| InChI |
InChI=1S/C11H12O4/c1-5-7-4-15-11(13)8(7)9(12)6(2)10(5)14-3/h12H,4H2,1-3H3
|
|
| InChIKey |
HQQSPRCPRIBBDI-UHFFFAOYSA-N
|
|
| Synonyms |
7-hydroxy-5-methoxy-4,6-dimethylphthalide; SCHEMBL14303755
|
|
| CAS | NA | |
| PubChem CID | 9815670 | |
| 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: | 208.21 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.836 | MDCK Permeability: | 0.00001260 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 97.07% |
| Volume Distribution (VD): | 0.492 | Fu: | 5.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.889 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.221 |
| CYP2C9-inhibitor: | 0.154 | CYP2C9-substrate: | 0.486 |
| CYP2D6-inhibitor: | 0.07 | CYP2D6-substrate: | 0.372 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 13.642 | Half-life (T1/2): | 0.735 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.163 |
| Drug-inuced Liver Injury (DILI): | 0.194 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.92 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.827 | Carcinogencity: | 0.784 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.436 |
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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 | ||
| ENC005913 |  |
0.702 | D04FBR |  |
0.380 | ||
| ENC004362 |  |
0.702 | D0G4KG |  |
0.257 | ||
| ENC005336 |  |
0.694 | D06GCK |  |
0.239 | ||
| ENC003029 |  |
0.674 | D0WY9N |  |
0.231 | ||
| ENC004504 |  |
0.667 | D0FA2O |  |
0.225 | ||
| ENC005914 |  |
0.660 | D0L1JW |  |
0.224 | ||
| ENC002722 |  |
0.633 | D06XZW |  |
0.223 | ||
| ENC003016 |  |
0.540 | D07MGA |  |
0.217 | ||
| ENC001104 |  |
0.522 | D04UTT |  |
0.216 | ||
| ENC003354 |  |
0.509 | D01XNB |  |
0.216 | ||