NPs Basic Information
|
Name |
4-epi-15-epi-brefeldin A
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
(1R,2S,3E,7R,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
|
|
| SMILES |
C[C@@H]1CCCC=C[C@@H]2C[C@@H](C[C@H]2[C@H](/C=C/C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4?,8-7+/t11-,12-,13+,14-,15+/m1/s1
|
|
| InChIKey |
KQNZDYYTLMIZCT-UOXFHOMOSA-N
|
|
| Synonyms |
4-epi-15-epi-brefeldin A
|
|
| CAS | NA | |
| PubChem CID | 139588295 | |
| 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: | 280.36 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.519 | MDCK Permeability: | 0.00010120 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.098 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.912 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.844 | Plasma Protein Binding (PPB): | 80.14% |
| Volume Distribution (VD): | 0.953 | Fu: | 21.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.091 | CYP1A2-substrate: | 0.242 |
| CYP2C19-inhibitor: | 0.112 | CYP2C19-substrate: | 0.308 |
| CYP2C9-inhibitor: | 0.131 | CYP2C9-substrate: | 0.504 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.144 |
| CYP3A4-inhibitor: | 0.621 | CYP3A4-substrate: | 0.203 |
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ADMET: Excretion
| Clearance (CL): | 13.06 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.124 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.945 |
| Skin Sensitization: | 0.905 | Carcinogencity: | 0.808 |
| Eye Corrosion: | 0.84 | Eye Irritation: | 0.423 |
| Respiratory Toxicity: | 0.289 |
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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 | ||
| ENC003783 |  |
1.000 | D02FEM |  |
0.248 | ||
| ENC002000 |  |
1.000 | D0Z1FX |  |
0.237 | ||
| ENC003251 |  |
0.685 | D08PIQ |  |
0.229 | ||
| ENC002983 |  |
0.632 | D06WTZ |  |
0.225 | ||
| ENC005803 |  |
0.563 | D0H0ND |  |
0.221 | ||
| ENC001559 |  |
0.535 | D0WE3O |  |
0.221 | ||
| ENC002981 |  |
0.495 | D0CZ1Q |  |
0.217 | ||
| ENC003777 |  |
0.481 | D0V9DZ |  |
0.217 | ||
| ENC002982 |  |
0.430 | D0D2TN |  |
0.217 | ||
| ENC005047 |  |
0.409 | D03IKT |  |
0.213 | ||