NPs Basic Information
|
Name |
2,3-Dihydromycoepoxydiene
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
[(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxooxan-3-yl] acetate
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|
| SMILES |
C[C@@H]1[C@H]2C=CC=C[C@@H]([C@@H]1[C@H]3[C@H](CCC(=O)O3)OC(=O)C)O2
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|
| InChI |
InChI=1S/C16H20O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-6,9,11-13,15-16H,7-8H2,1-2H3/t9-,11-,12+,13+,15-,16-/m1/s1
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| InChIKey |
OHZSLNDZWPEEHR-SUVXLDSESA-N
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|
| Synonyms |
2,3-Dihydromycoepoxydiene
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|
| CAS | NA | |
| PubChem CID | 139586654 | |
| 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: | 292.33 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.731 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.684 | MDCK Permeability: | 0.00004800 |
| Pgp-inhibitor: | 0.974 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.66 | 20% Bioavailability (F20%): | 0.6 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.674 | Plasma Protein Binding (PPB): | 29.69% |
| Volume Distribution (VD): | 1.381 | Fu: | 41.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.098 | CYP1A2-substrate: | 0.052 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.354 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.05 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.322 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 10.867 | Half-life (T1/2): | 0.833 |
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ADMET: Toxicity
| hERG Blockers: | 0.622 | Human Hepatotoxicity (H-HT): | 0.484 |
| Drug-inuced Liver Injury (DILI): | 0.55 | AMES Toxicity: | 0.558 |
| Rat Oral Acute Toxicity: | 0.849 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.202 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC002139 |  |
0.639 | D06WTZ |  |
0.241 | ||
| ENC005196 |  |
0.616 | D0T6WT |  |
0.239 | ||
| ENC003623 |  |
0.528 | D0H0ND |  |
0.237 | ||
| ENC003105 |  |
0.507 | D0M6VK |  |
0.216 | ||
| ENC002503 |  |
0.403 | D04LHJ |  |
0.214 | ||
| ENC005195 |  |
0.367 | D04XPW |  |
0.210 | ||
| ENC003139 |  |
0.367 | D0X1WJ |  |
0.208 | ||
| ENC002498 |  |
0.367 | D0R7WU |  |
0.208 | ||
| ENC003825 |  |
0.329 | D0D4IH |  |
0.208 | ||
| ENC003827 |  |
0.329 | D02KIE |  |
0.207 | ||