NPs Basic Information
|
Name |
3R,4S-3,8-dimethoxy-3-methylisochromane-4,6-diol
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
(3R,4S)-3,8-dimethoxy-3-methyl-1,4-dihydroisochromene-4,6-diol
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|
| SMILES |
C[C@@]1([C@H](C2=C(CO1)C(=CC(=C2)O)OC)O)OC
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|
| InChI |
InChI=1S/C12H16O5/c1-12(16-3)11(14)8-4-7(13)5-10(15-2)9(8)6-17-12/h4-5,11,13-14H,6H2,1-3H3/t11-,12+/m0/s1
|
|
| InChIKey |
DVWCYZHVDRYKEG-NWDGAFQWSA-N
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|
| Synonyms |
3R,4S-3,8-dimethoxy-3-methylisochromane-4,6-diol
|
|
| CAS | NA | |
| PubChem CID | 146684159 | |
| 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: | 240.25 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.825 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.594 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.425 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 0.082 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.793 | Plasma Protein Binding (PPB): | 43.28% |
| Volume Distribution (VD): | 2.141 | Fu: | 42.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.11 | CYP1A2-substrate: | 0.873 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.328 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.773 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.382 |
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ADMET: Excretion
| Clearance (CL): | 9.393 | Half-life (T1/2): | 0.837 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.23 |
| Drug-inuced Liver Injury (DILI): | 0.154 | AMES Toxicity: | 0.612 |
| Rat Oral Acute Toxicity: | 0.872 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.45 | Carcinogencity: | 0.145 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.095 |
| Respiratory Toxicity: | 0.652 |
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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 | ||
| ENC004160 |  |
1.000 | D07MGA |  |
0.259 | ||
| ENC004159 |  |
1.000 | D09GYT |  |
0.246 | ||
| ENC004264 |  |
0.431 | D06GCK |  |
0.237 | ||
| ENC002387 |  |
0.359 | D09PJX |  |
0.236 | ||
| ENC002285 |  |
0.345 | D0C1SF |  |
0.233 | ||
| ENC005746 |  |
0.343 | D0E9CD |  |
0.226 | ||
| ENC003538 |  |
0.342 | D01FFA |  |
0.224 | ||
| ENC003285 |  |
0.339 | D0D4HN |  |
0.224 | ||
| ENC000501 |  |
0.333 | D0Q9ON |  |
0.220 | ||
| ENC004832 |  |
0.333 | D0F7CS |  |
0.219 | ||