NPs Basic Information
|
Name |
Mycousnine
|
| Molecular Formula | C19H20O8 | |
| IUPAC Name* |
(4aR,9bS)-2,6-diacetyl-1,7,9-trihydroxy-4a-methoxy-8,9b-dimethyl-4H-dibenzofuran-3-one
|
|
| SMILES |
CC1=C(C(=C2C(=C1O)[C@]3(C(=C(C(=O)C[C@]3(O2)OC)C(=O)C)O)C)C(=O)C)O
|
|
| InChI |
InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)16-13(15(7)24)18(4)17(25)11(8(2)20)10(22)6-19(18,26-5)27-16/h23-25H,6H2,1-5H3/t18-,19+/m0/s1
|
|
| InChIKey |
HCSONWDCGXFSJK-RBUKOAKNSA-N
|
|
| Synonyms |
Mycousnine; (-)-Mycousnine; ZINC104194291; 77480-55-8
|
|
| CAS | NA | |
| PubChem CID | 14760432 | |
| 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: | 376.4 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 130.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.542 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.826 | MDCK Permeability: | 0.00001220 |
| Pgp-inhibitor: | 0.108 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.195 | 20% Bioavailability (F20%): | 0.923 |
| 30% Bioavailability (F30%): | 0.107 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 89.42% |
| Volume Distribution (VD): | 1.065 | Fu: | 4.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.847 |
| CYP2C9-inhibitor: | 0.058 | CYP2C9-substrate: | 0.804 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.212 | CYP3A4-substrate: | 0.8 |
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ADMET: Excretion
| Clearance (CL): | 5.54 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.198 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.915 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.817 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.352 | Carcinogencity: | 0.108 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.411 |
| Respiratory Toxicity: | 0.077 |
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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 | ||
| ENC002303 |  |
0.357 | D0WY9N |  |
0.328 | ||
| ENC004893 |  |
0.356 | D0R6RC |  |
0.248 | ||
| ENC002233 |  |
0.326 | D0Q0PR |  |
0.243 | ||
| ENC005296 |  |
0.315 | D08NQZ |  |
0.242 | ||
| ENC000632 |  |
0.310 | D02GAC |  |
0.237 | ||
| ENC000631 |  |
0.304 | D0FX2Q |  |
0.230 | ||
| ENC005962 |  |
0.304 | D0J2NK |  |
0.228 | ||
| ENC003148 |  |
0.303 | D01XWG |  |
0.227 | ||
| ENC000334 |  |
0.302 | D08LTU |  |
0.227 | ||
| ENC006088 |  |
0.302 | D0G4OD |  |
0.224 | ||