NPs Basic Information
|
Name |
4,6-Dihydroxy-5-methoxy-7-methylphthalide
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
4,6-dihydroxy-5-methoxy-7-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
CC1=C2C(=C(C(=C1O)OC)O)COC2=O
|
|
| InChI |
InChI=1S/C10H10O5/c1-4-6-5(3-15-10(6)13)8(12)9(14-2)7(4)11/h11-12H,3H2,1-2H3
|
|
| InChIKey |
ZCHKRHAJKBXPND-UHFFFAOYSA-N
|
|
| Synonyms |
4,6-dihydroxy-5-methoxy-7-methylphthalide
|
|
| CAS | NA | |
| PubChem CID | 50991408 | |
| 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: | 210.18 | ALogp: | 1.0 |
| 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: | 0.687 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.925 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.351 | Plasma Protein Binding (PPB): | 90.18% |
| Volume Distribution (VD): | 0.767 | Fu: | 8.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.862 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.532 |
| CYP2C9-inhibitor: | 0.07 | CYP2C9-substrate: | 0.649 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.271 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.171 |
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ADMET: Excretion
| Clearance (CL): | 13.088 | Half-life (T1/2): | 0.912 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.443 | AMES Toxicity: | 0.658 |
| Rat Oral Acute Toxicity: | 0.119 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.532 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.043 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.223 |
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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 | ||
| ENC004362 |  |
0.818 | D04FBR |  |
0.323 | ||
| ENC005913 |  |
0.818 | D06GCK |  |
0.253 | ||
| ENC004504 |  |
0.739 | D07MGA |  |
0.247 | ||
| ENC004984 |  |
0.674 | D0G4KG |  |
0.240 | ||
| ENC002023 |  |
0.674 | D0WY9N |  |
0.231 | ||
| ENC004506 |  |
0.674 | D04UTT |  |
0.216 | ||
| ENC001919 |  |
0.633 | D0L1JW |  |
0.212 | ||
| ENC005914 |  |
0.627 | D08SKH |  |
0.211 | ||
| ENC003029 |  |
0.604 | D07MEH |  |
0.205 | ||
| ENC003016 |  |
0.571 | D04TDQ |  |
0.202 | ||