NPs Basic Information
|
Name |
4,5,6-Trihydroxy-7-methylphthalide
|
| Molecular Formula | C9H8O5 | |
| IUPAC Name* |
4,5,6-trihydroxy-7-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
CC1=C2C(=C(C(=C1O)O)O)COC2=O
|
|
| InChI |
InChI=1S/C9H8O5/c1-3-5-4(2-14-9(5)13)7(11)8(12)6(3)10/h10-12H,2H2,1H3
|
|
| InChIKey |
RABLYBQDMDORFH-UHFFFAOYSA-N
|
|
| Synonyms |
4,5,6-trihydroxy-7-methylphthalide; 4,5,6-Trihydroxy-7-methyl-1,3-dihydroisobenzofuran-1-one
|
|
| CAS | NA | |
| PubChem CID | 10420195 | |
| 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: | 196.16 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.428 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.308 | MDCK Permeability: | 0.00000524 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.218 |
| 30% Bioavailability (F30%): | 0.101 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 97.23% |
| Volume Distribution (VD): | 0.472 | Fu: | 9.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.143 | CYP1A2-substrate: | 0.229 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.281 | CYP2C9-substrate: | 0.173 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.045 |
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ADMET: Excretion
| Clearance (CL): | 15.775 | Half-life (T1/2): | 0.934 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.19 |
| Drug-inuced Liver Injury (DILI): | 0.319 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.716 |
| Eye Corrosion: | 0.459 | Eye Irritation: | 0.911 |
| Respiratory Toxicity: | 0.13 |
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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 | ||
| ENC004984 |  |
1.000 | D04FBR |  |
0.253 | ||
| ENC004506 |  |
1.000 | D07MGA |  |
0.241 | ||
| ENC003016 |  |
0.805 | D07AHW |  |
0.214 | ||
| ENC002722 |  |
0.674 | D0K8KX |  |
0.213 | ||
| ENC003029 |  |
0.609 | D04AIT |  |
0.203 | ||
| ENC004504 |  |
0.604 | D0R6BI |  |
0.200 | ||
| ENC004362 |  |
0.571 | D0YH0N |  |
0.192 | ||
| ENC003354 |  |
0.571 | D0WY9N |  |
0.190 | ||
| ENC005415 |  |
0.532 | D0H6QU |  |
0.190 | ||
| ENC004924 |  |
0.520 | D0N0OU |  |
0.189 | ||