NPs Basic Information
|
Name |
Seco-4-epi-7-epi-brefeldin A methyl ester
|
| Molecular Formula | C17H28O5 | |
| IUPAC Name* |
methyl4-hydroxy-4-[4-hydroxy-2-(6-hydroxyhept-1-enyl)cyclopentyl]but-2-enoate
|
|
| SMILES |
COC(=O)C=CC(O)C1CC(O)CC1C=CCCCC(C)O
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|
| InChI |
InChI=1S/C17H28O5/c1-12(18)6-4-3-5-7-13-10-14(19)11-15(13)16(20)8-9-17(21)22-2/h5,7-9,12-16,18-20H,3-4,6,10-11H2,1-2H3/b7-5+,9-8+/t12-,13+,14+,15+,16-/m0/s1
|
|
| InChIKey |
XIEAZFBKNHWJIU-KSGHCOCSSA-N
|
|
| 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: | 312.41 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.277 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.577 | MDCK Permeability: | 0.00033154 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.286 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.961 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.775 | Plasma Protein Binding (PPB): | 33.87% |
| Volume Distribution (VD): | 1.163 | Fu: | 54.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.556 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.782 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.602 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.229 |
| CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.308 |
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ADMET: Excretion
| Clearance (CL): | 11.533 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.241 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.723 |
| Skin Sensitization: | 0.134 | Carcinogencity: | 0.543 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.067 |
| Respiratory Toxicity: | 0.033 |
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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 | ||
| ENC004601 |  |
0.800 | D0N3NO |  |
0.314 | ||
| ENC002791 |  |
0.380 | D05ZTH |  |
0.282 | ||
| ENC002842 |  |
0.329 | D06FEA |  |
0.277 | ||
| ENC004708 |  |
0.304 | D0V0IX |  |
0.262 | ||
| ENC003308 |  |
0.304 | D09CZA |  |
0.258 | ||
| ENC005381 |  |
0.299 | D0ZI4H |  |
0.252 | ||
| ENC004978 |  |
0.286 | D0Q2XF |  |
0.250 | ||
| ENC005375 |  |
0.272 | D0C6NM |  |
0.246 | ||
| ENC004814 |  |
0.271 | D04RGA |  |
0.242 | ||
| ENC004813 |  |
0.271 | D04LCQ |  |
0.231 | ||