NPs Basic Information
|
Name |
7-hydroxy-3-(3-hydroxypropyl)-8-methoxyisochroman-1-one
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
7-hydroxy-3-(3-hydroxypropyl)-8-methoxy-3,4-dihydroisochromen-1-one
|
|
| SMILES |
COc1c(O)ccc2c1C(=O)OC(CCCO)C2
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|
| InChI |
InChI=1S/C13H16O5/c1-17-12-10(15)5-4-8-7-9(3-2-6-14)18-13(16)11(8)12/h4-5,9,14-15H,2-3,6-7H2,1H3/t9-/m1/s1
|
|
| InChIKey |
AEUXTKXETORMQZ-SECBINFHSA-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: | 252.27 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.798 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.738 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.046 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.789 | Plasma Protein Binding (PPB): | 49.78% |
| Volume Distribution (VD): | 0.753 | Fu: | 31.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.42 | CYP1A2-substrate: | 0.582 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.373 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.764 |
| CYP2D6-inhibitor: | 0.24 | CYP2D6-substrate: | 0.441 |
| CYP3A4-inhibitor: | 0.179 | CYP3A4-substrate: | 0.222 |
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ADMET: Excretion
| Clearance (CL): | 11.654 | Half-life (T1/2): | 0.843 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.495 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.385 |
| Skin Sensitization: | 0.306 | Carcinogencity: | 0.415 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.609 |
| Respiratory Toxicity: | 0.068 |
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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 | ||
| ENC004980 |  |
0.545 | D07MGA |  |
0.291 | ||
| ENC002573 |  |
0.538 | D02NSF |  |
0.273 | ||
| ENC005781 |  |
0.523 | D04JHN |  |
0.264 | ||
| ENC002572 |  |
0.515 | D0H6QU |  |
0.259 | ||
| ENC005091 |  |
0.446 | D0X3FX |  |
0.255 | ||
| ENC003320 |  |
0.444 | D03YVO |  |
0.253 | ||
| ENC005793 |  |
0.427 | D03SKD |  |
0.250 | ||
| ENC002310 |  |
0.422 | D0PG8O |  |
0.247 | ||
| ENC003935 |  |
0.409 | D0X5KF |  |
0.242 | ||
| ENC005553 |  |
0.409 | D0L1JW |  |
0.238 | ||