NPs Basic Information
|
Name |
6R-hydroxy-brefeldin A
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
2,15,16-trihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
|
|
| SMILES |
CC1CCCC=CC2CC(O)C(O)C2C(O)C=CC(=O)O1
|
|
| InChI |
InChI=1S/C16H24O5/c1-10-5-3-2-4-6-11-9-13(18)16(20)15(11)12(17)7-8-14(19)21-10/h4,6-8,10-13,15-18,20H,2-3,5,9H2,1H3/b6-4+,8-7+/t10-,11+,12+,13-,15+,16-/m0/s1
|
|
| InChIKey |
IFYXPFJEHSWLEC-AUZAGOPNSA-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: | 296.36 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.464 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.587 | MDCK Permeability: | 0.00020065 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.281 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.886 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.921 | Plasma Protein Binding (PPB): | 67.61% |
| Volume Distribution (VD): | 0.935 | Fu: | 31.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.907 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.223 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.131 |
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ADMET: Excretion
| Clearance (CL): | 11.206 | Half-life (T1/2): | 0.86 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.458 | Maximum Recommended Daily Dose: | 0.254 |
| Skin Sensitization: | 0.053 | Carcinogencity: | 0.615 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.035 |
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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 |  |
0.727 | D02FEM |  |
0.262 | ||
| ENC004599 |  |
0.727 | D08PIQ |  |
0.236 | ||
| ENC002215 |  |
0.676 | D0Z1FX |  |
0.232 | ||
| ENC003784 |  |
0.676 | D0F1EX |  |
0.231 | ||
| ENC005098 |  |
0.676 | D0Z4EI |  |
0.225 | ||
| ENC003460 |  |
0.676 | D0V9DZ |  |
0.224 | ||
| ENC001867 |  |
0.609 | D03IKT |  |
0.220 | ||
| ENC003403 |  |
0.609 | D0WE3O |  |
0.216 | ||
| ENC001860 |  |
0.583 | D0D2TN |  |
0.213 | ||
| ENC003131 |  |
0.543 | D0CZ1Q |  |
0.213 | ||