NPs Basic Information
|
Name |
(3R, 4R)-6,7-dimethoxy-4-hydroxymellin
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1Cc2cc(O)cc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m0/s1
|
|
| InChIKey |
DHLPMLVSBRRUGA-YFKPBYRVSA-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: | 194.19 | ALogp: | 1.2 |
| 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: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.688 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.863 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.189 | Plasma Protein Binding (PPB): | 86.52% |
| Volume Distribution (VD): | 0.733 | Fu: | 10.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.259 |
| CYP2C19-inhibitor: | 0.117 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.104 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.793 | CYP2D6-substrate: | 0.532 |
| CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 15.889 | Half-life (T1/2): | 0.864 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.12 |
| Drug-inuced Liver Injury (DILI): | 0.734 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.556 |
| Skin Sensitization: | 0.395 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.057 | Eye Irritation: | 0.933 |
| Respiratory Toxicity: | 0.387 |
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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 | ||
| ENC000960 |  |
1.000 | D07MGA |  |
0.375 | ||
| ENC005248 |  |
1.000 | D07EXH |  |
0.265 | ||
| ENC002387 |  |
0.681 | D04AIT |  |
0.263 | ||
| ENC000757 |  |
0.681 | D0K8KX |  |
0.256 | ||
| ENC005703 |  |
0.625 | D02NSF |  |
0.250 | ||
| ENC003871 |  |
0.600 | D04JHN |  |
0.241 | ||
| ENC005553 |  |
0.588 | D0H6QU |  |
0.234 | ||
| ENC000584 |  |
0.574 | D07AHW |  |
0.232 | ||
| ENC000856 |  |
0.574 | D0AZ8C |  |
0.225 | ||
| ENC002082 |  |
0.574 | D0S5CH |  |
0.221 | ||