NPs Basic Information
|
Name |
4-epi-7-epi-brefeldin A seco-acid
|
| Molecular Formula | C16H26O5 | |
| IUPAC Name* |
4-hydroxy-4-[4-hydroxy-2-(6-hydroxyhept-1-enyl)cyclopentyl]but-2-enoicacid
|
|
| SMILES |
CC(O)CCCC=CC1CC(O)CC1C(O)C=CC(=O)O
|
|
| InChI |
InChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t11-,12+,13+,14+,15-/m0/s1
|
|
| InChIKey |
JFMRAARESGPLQF-NFRDPRHHSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 298.38 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.312 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.257 | MDCK Permeability: | 0.00060110 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.555 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.815 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.862 | Plasma Protein Binding (PPB): | 49.70% |
| Volume Distribution (VD): | 0.348 | Fu: | 41.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.332 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.088 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.977 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 10.424 | Half-life (T1/2): | 0.884 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.22 |
| Drug-inuced Liver Injury (DILI): | 0.021 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.565 |
| Skin Sensitization: | 0.081 | Carcinogencity: | 0.256 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.132 |
| Respiratory Toxicity: | 0.028 |
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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 | ||
| ENC004600 |  |
0.800 | D0N3NO |  |
0.351 | ||
| ENC002791 |  |
0.452 | D06FEA |  |
0.299 | ||
| ENC003308 |  |
0.389 | D05ZTH |  |
0.290 | ||
| ENC004708 |  |
0.389 | D0V0IX |  |
0.283 | ||
| ENC005375 |  |
0.299 | D04RGA |  |
0.270 | ||
| ENC002842 |  |
0.294 | D0Q2XF |  |
0.257 | ||
| ENC005374 |  |
0.288 | D09CZA |  |
0.244 | ||
| ENC004978 |  |
0.280 | D0I4DQ |  |
0.235 | ||
| ENC004327 |  |
0.276 | D0C6NM |  |
0.231 | ||
| ENC005534 |  |
0.270 | D07PCI |  |
0.223 | ||