NPs Basic Information
|
Name |
(5-methoxy-7-prenyl-1H-isochromen-3-yl)methanol
|
| Molecular Formula | C16H20O3 | |
| IUPAC Name* |
[5-methoxy-7-(3-methylbut-2-enyl)-1H-isochromen-3-yl]methanol
|
|
| SMILES |
COc1cc(CC=C(C)C)cc2c1C=C(CO)OC2
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|
| InChI |
InChI=1S/C16H20O3/c1-11(2)4-5-12-6-13-10-19-14(9-17)8-15(13)16(7-12)18-3/h4,6-8,17H,5,9-10H2,1-3H3
|
|
| InChIKey |
QHPOPYDSXKTKEU-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 260.33 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.836 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.625 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.985 | Pgp-substrate: | 0.036 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.124 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.96 | Plasma Protein Binding (PPB): | 94.13% |
| Volume Distribution (VD): | 4.272 | Fu: | 4.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.5 |
| CYP2C19-inhibitor: | 0.49 | CYP2C19-substrate: | 0.813 |
| CYP2C9-inhibitor: | 0.102 | CYP2C9-substrate: | 0.658 |
| CYP2D6-inhibitor: | 0.104 | CYP2D6-substrate: | 0.73 |
| CYP3A4-inhibitor: | 0.196 | CYP3A4-substrate: | 0.351 |
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ADMET: Excretion
| Clearance (CL): | 14.068 | Half-life (T1/2): | 0.778 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.834 |
| Drug-inuced Liver Injury (DILI): | 0.737 | AMES Toxicity: | 0.866 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.825 | Carcinogencity: | 0.692 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.913 |
| Respiratory Toxicity: | 0.816 |
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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 | ||
| ENC004467 |  |
0.638 | D03LGG |  |
0.239 | ||
| ENC006001 |  |
0.625 | D0U5CE |  |
0.239 | ||
| ENC006003 |  |
0.535 | D0W6DG |  |
0.233 | ||
| ENC005944 |  |
0.493 | D0AO5H |  |
0.233 | ||
| ENC005943 |  |
0.479 | D05CKR |  |
0.232 | ||
| ENC004833 |  |
0.347 | D05GPO |  |
0.228 | ||
| ENC005000 |  |
0.333 | D01SAT |  |
0.228 | ||
| ENC000775 |  |
0.333 | D06QKV |  |
0.227 | ||
| ENC004152 |  |
0.318 | D04UTT |  |
0.224 | ||
| ENC004300 |  |
0.317 | D0E9CD |  |
0.221 | ||