NPs Basic Information
|
Name |
4-epi-6-epi-hydroxy-brefeldin C
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
2,16-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
|
|
| SMILES |
CC1CCCC=CC2CCC(O)C2C(O)C=CC(=O)O1
|
|
| InChI |
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-7-8-13(17)16(12)14(18)9-10-15(19)20-11/h4,6,9-14,16-18H,2-3,5,7-8H2,1H3/b6-4+,10-9+/t11-,12+,13+,14-,16-/m0/s1
|
|
| InChIKey |
KERARSSAQYULJS-CLPKOKRSSA-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: | 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: | -4.536 | MDCK Permeability: | 0.00007240 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.062 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.758 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 82.57% |
| Volume Distribution (VD): | 0.829 | Fu: | 15.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.314 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.188 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.852 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.393 |
| CYP3A4-inhibitor: | 0.397 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 14.466 | Half-life (T1/2): | 0.746 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.174 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.398 | Maximum Recommended Daily Dose: | 0.708 |
| Skin Sensitization: | 0.1 | Carcinogencity: | 0.723 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC004602 |  |
1.000 | D0Z1FX |  |
0.237 | ||
| ENC004603 |  |
0.727 | D02FEM |  |
0.232 | ||
| ENC005098 |  |
0.697 | D0D1SG |  |
0.221 | ||
| ENC003460 |  |
0.697 | D0WE3O |  |
0.221 | ||
| ENC002215 |  |
0.697 | D08PIQ |  |
0.217 | ||
| ENC003784 |  |
0.697 | D00YWP |  |
0.215 | ||
| ENC001867 |  |
0.627 | D08QMX |  |
0.215 | ||
| ENC003403 |  |
0.627 | D0T6RC |  |
0.214 | ||
| ENC001860 |  |
0.623 | D0H4JM |  |
0.213 | ||
| ENC002098 |  |
0.563 | D0F1UL |  |
0.212 | ||