NPs Basic Information
|
Name |
brefelfin A
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
|
|
| SMILES |
CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1
|
|
| 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-PTUNGJSESA-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: | -4.543 | MDCK Permeability: | 0.00007300 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.904 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 78.75% |
| Volume Distribution (VD): | 1.021 | Fu: | 20.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.22 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.269 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.787 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.352 |
| CYP3A4-inhibitor: | 0.499 | CYP3A4-substrate: | 0.28 |
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ADMET: Excretion
| Clearance (CL): | 15.653 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.191 |
| Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.174 | Maximum Recommended Daily Dose: | 0.882 |
| Skin Sensitization: | 0.448 | Carcinogencity: | 0.776 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.106 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
 |
D02FEM |  |
0.248 | ||||
|
D0Z1FX |  |
0.237 | ||||
|
D08PIQ |  |
0.229 | ||||
|
D06WTZ |  |
0.225 | ||||
|
D0H0ND |  |
0.221 | ||||
|
D0WE3O |  |
0.221 | ||||
|
D0CZ1Q |  |
0.217 | ||||
|
D0V9DZ |  |
0.217 | ||||
|
D0D2TN |  |
0.217 | ||||
|
D03IKT |  |
0.213 | ||||