NPs Basic Information
|
Name |
3-methoxy-6,8-dihydroxy-3-methyl-3,4-dihydro-isocoumarin
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-methoxy-3-methyl-4H-isochromen-1-one
|
|
| SMILES |
COC1(C)Cc2cc(O)cc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C11H12O5/c1-11(15-2)5-6-3-7(12)4-8(13)9(6)10(14)16-11/h3-4,12-13H,5H2,1-2H3
|
|
| InChIKey |
ZBHFOCAMTLIHHC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 224.21 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.709 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.636 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.098 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.16 | Plasma Protein Binding (PPB): | 75.17% |
| Volume Distribution (VD): | 0.85 | Fu: | 17.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.837 | CYP1A2-substrate: | 0.78 |
| CYP2C19-inhibitor: | 0.11 | CYP2C19-substrate: | 0.1 |
| CYP2C9-inhibitor: | 0.105 | CYP2C9-substrate: | 0.777 |
| CYP2D6-inhibitor: | 0.287 | CYP2D6-substrate: | 0.359 |
| CYP3A4-inhibitor: | 0.675 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 14.36 | Half-life (T1/2): | 0.869 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.778 | AMES Toxicity: | 0.122 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.081 |
| Skin Sensitization: | 0.62 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.693 |
| Respiratory Toxicity: | 0.245 |
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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 | ||
| ENC003031 |  |
0.694 | D07MGA |  |
0.333 | ||
| ENC000960 |  |
0.528 | D04AIT |  |
0.247 | ||
| ENC005249 |  |
0.528 | D0K8KX |  |
0.241 | ||
| ENC005248 |  |
0.528 | D07EXH |  |
0.241 | ||
| ENC005041 |  |
0.456 | D06GCK |  |
0.231 | ||
| ENC005309 |  |
0.448 | D04UTT |  |
0.222 | ||
| ENC005111 |  |
0.426 | D0J4IX |  |
0.221 | ||
| ENC000757 |  |
0.424 | D02UFG |  |
0.221 | ||
| ENC002387 |  |
0.424 | D0U0OT |  |
0.221 | ||
| ENC005763 |  |
0.423 | D00ZFP |  |
0.220 | ||