NPs Basic Information
|
Name |
12-hydroxylmycoepoxydiene
|
| Molecular Formula | C17H20O6 | |
| IUPAC Name* |
[2-(1-hydroxy-7,8-dimethyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl]acetate
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|
| SMILES |
CC(=O)OC1C=CC(=O)OC1C1(C)C2C=CC=CC(O)(O2)C1C
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|
| InChI |
InChI=1S/C17H20O6/c1-10-16(3,13-6-4-5-9-17(10,20)23-13)15-12(21-11(2)18)7-8-14(19)22-15/h4-10,12-13,15,20H,1-3H3/t10-,12-,13-,15+,16+,17+/m0/s1
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|
| InChIKey |
YFFBQEQVDARDFO-GAGDYANQSA-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: | 320.34 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.78 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.673 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.991 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.947 |
| 30% Bioavailability (F30%): | 0.06 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.994 | Plasma Protein Binding (PPB): | 25.07% |
| Volume Distribution (VD): | 0.857 | Fu: | 67.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.244 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.051 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.121 |
| CYP3A4-inhibitor: | 0.188 | CYP3A4-substrate: | 0.526 |
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ADMET: Excretion
| Clearance (CL): | 6.633 | Half-life (T1/2): | 0.67 |
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ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.269 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.628 |
| Rat Oral Acute Toxicity: | 0.556 | Maximum Recommended Daily Dose: | 0.953 |
| Skin Sensitization: | 0.931 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.766 |
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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 |  |
0.470 | D0T6WT |  |
0.275 | ||
| ENC003827 |  |
0.380 | D02FEM |  |
0.229 | ||
| ENC003825 |  |
0.380 | D0P0HT |  |
0.227 | ||
| ENC003826 |  |
0.380 | D09WYX |  |
0.218 | ||
| ENC002498 |  |
0.333 | D03ZZK |  |
0.217 | ||
| ENC003704 |  |
0.326 | D08PIQ |  |
0.214 | ||
| ENC003105 |  |
0.326 | D0I5DS |  |
0.214 | ||
| ENC002503 |  |
0.302 | D03IKT |  |
0.211 | ||
| ENC005754 |  |
0.300 | D0FL5V |  |
0.211 | ||
| ENC003465 |  |
0.299 | D03HYX |  |
0.211 | ||