NPs Basic Information
|
Name |
(3S)-3-[(R)-8-hydroxynonyl]-6-hydroxy-8-methoxy-3,4-dihydroisochroman-1-one
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| Molecular Formula | C19H28O5 | |
| IUPAC Name* |
6-hydroxy-3-(8-hydroxynonyl)-8-methoxy-3,4-dihydroisochromen-1-one
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|
| SMILES |
COc1cc(O)cc2c1C(=O)OC(CCCCCCCC(C)O)C2
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|
| InChI |
InChI=1S/C19H28O5/c1-13(20)8-6-4-3-5-7-9-16-11-14-10-15(21)12-17(23-2)18(14)19(22)24-16/h10,12-13,16,20-21H,3-9,11H2,1-2H3/t13-,16+/m1/s1
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|
| InChIKey |
JHEKXAOMMGTWSG-CJNGLKHVSA-N
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|
| 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: | 336.43 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.706 | MDCK Permeability: | 0.00004120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.62 |
| 30% Bioavailability (F30%): | 0.152 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.701 | Plasma Protein Binding (PPB): | 92.68% |
| Volume Distribution (VD): | 0.762 | Fu: | 3.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.794 | CYP1A2-substrate: | 0.819 |
| CYP2C19-inhibitor: | 0.747 | CYP2C19-substrate: | 0.295 |
| CYP2C9-inhibitor: | 0.317 | CYP2C9-substrate: | 0.966 |
| CYP2D6-inhibitor: | 0.873 | CYP2D6-substrate: | 0.82 |
| CYP3A4-inhibitor: | 0.681 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 11.426 | Half-life (T1/2): | 0.713 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.265 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.55 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.336 |
| Respiratory Toxicity: | 0.275 |
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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 | ||
| ENC005187 |  |
0.506 | D07MGA |  |
0.280 | ||
| ENC002387 |  |
0.500 | D0I4DQ |  |
0.271 | ||
| ENC002573 |  |
0.481 | D0MM8N |  |
0.267 | ||
| ENC005476 |  |
0.449 | D0G2KD |  |
0.265 | ||
| ENC002946 |  |
0.449 | D01WUA |  |
0.248 | ||
| ENC003741 |  |
0.444 | D09ANG |  |
0.248 | ||
| ENC004669 |  |
0.444 | D0L7AS |  |
0.248 | ||
| ENC002062 |  |
0.430 | D03LGG |  |
0.243 | ||
| ENC004979 |  |
0.427 | D0U5CE |  |
0.243 | ||
| ENC004082 |  |
0.423 | D09PJX |  |
0.236 | ||