NPs Basic Information
|
Name |
5,7-Dihydroxy-4,6-dimethyl-1(3H)-isobenzofuranone
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
5,7-dihydroxy-4,6-dimethyl-3H-2-benzofuran-1-one
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|
| SMILES |
CC1=C2COC(=O)C2=C(C(=C1O)C)O
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|
| InChI |
InChI=1S/C10H10O4/c1-4-6-3-14-10(13)7(6)9(12)5(2)8(4)11/h11-12H,3H2,1-2H3
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|
| InChIKey |
OXMQYBQLAILBAF-UHFFFAOYSA-N
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|
| Synonyms |
5,7-Dihydroxy-4,6-dimethyl-1(3H)-isobenzofuranone; 5,7-dihydroxy-4,6-dimethylphthalide
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|
| CAS | NA | |
| PubChem CID | 86136221 | |
| 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: | 194.18 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.968 | MDCK Permeability: | 0.00000806 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.076 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 98.24% |
| Volume Distribution (VD): | 0.415 | Fu: | 5.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.731 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.189 | CYP2C9-substrate: | 0.344 |
| CYP2D6-inhibitor: | 0.159 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.086 |
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ADMET: Excretion
| Clearance (CL): | 14.666 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.159 |
| Drug-inuced Liver Injury (DILI): | 0.197 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.601 | Maximum Recommended Daily Dose: | 0.179 |
| Skin Sensitization: | 0.904 | Carcinogencity: | 0.802 |
| Eye Corrosion: | 0.111 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.299 |
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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 | ||
| ENC003016 |  |
0.721 | D04FBR |  |
0.292 | ||
| ENC005913 |  |
0.711 | D06XZW |  |
0.230 | ||
| ENC004362 |  |
0.711 | D0FA2O |  |
0.217 | ||
| ENC003354 |  |
0.674 | D0N0OU |  |
0.212 | ||
| ENC004504 |  |
0.674 | D07MGA |  |
0.210 | ||
| ENC001919 |  |
0.674 | D09EBS |  |
0.205 | ||
| ENC002233 |  |
0.620 | D02PMO |  |
0.194 | ||
| ENC004984 |  |
0.609 | D07AHW |  |
0.193 | ||
| ENC004506 |  |
0.609 | D0Z4XW |  |
0.192 | ||
| ENC002023 |  |
0.609 | D06GCK |  |
0.191 | ||