NPs Basic Information
|
Name |
3,6,8-Trihydroxy-3-methyl-3,4-dihydroisocoumarin
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
3,6,8-trihydroxy-3-methyl-4H-isochromen-1-one
|
|
| SMILES |
CC1(CC2=C(C(=CC(=C2)O)O)C(=O)O1)O
|
|
| InChI |
InChI=1S/C10H10O5/c1-10(14)4-5-2-6(11)3-7(12)8(5)9(13)15-10/h2-3,11-12,14H,4H2,1H3
|
|
| InChIKey |
FBRQIYYFGILMJA-UHFFFAOYSA-N
|
|
| Synonyms |
3,6,8-Trihydroxy-3-methyl-3,4-dihydroisocoumarin; T64NT8LK2Y; 51411-15-5; 1H-2-Benzopyran-1-one, 3,4-dihydro-3,6,8-trihydroxy-3-methyl-; UNII-T64NT8LK2Y; 3,4-Dihydro-3,6,8-trihydroxy-3-methyl-1H-2-benzopyran-1-one; Q27289717
|
|
| CAS | 51411-15-5 | |
| PubChem CID | 86221420 | |
| 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: | 1.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.915 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.053 | 20% Bioavailability (F20%): | 0.67 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.209 | Plasma Protein Binding (PPB): | 69.02% |
| Volume Distribution (VD): | 0.876 | Fu: | 24.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.839 | CYP1A2-substrate: | 0.404 |
| CYP2C19-inhibitor: | 0.11 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.104 | CYP2C9-substrate: | 0.816 |
| CYP2D6-inhibitor: | 0.287 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.389 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 13.824 | Half-life (T1/2): | 0.85 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.751 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.577 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.818 |
| Respiratory Toxicity: | 0.291 |
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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 | ||
| ENC005369 |  |
0.694 | D07MGA |  |
0.329 | ||
| ENC005248 |  |
0.560 | D07EXH |  |
0.280 | ||
| ENC000960 |  |
0.560 | D04AIT |  |
0.273 | ||
| ENC005249 |  |
0.560 | D0K8KX |  |
0.266 | ||
| ENC004397 |  |
0.472 | D02UFG |  |
0.231 | ||
| ENC001509 |  |
0.472 | D02NSF |  |
0.229 | ||
| ENC005281 |  |
0.464 | D00ZFP |  |
0.228 | ||
| ENC004561 |  |
0.455 | D0M8RC |  |
0.224 | ||
| ENC004562 |  |
0.455 | D06TJJ |  |
0.217 | ||
| ENC002233 |  |
0.448 | D0YF3X |  |
0.217 | ||