NPs Basic Information
|
Name |
Fusolanone B
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
6-[(E,4S,6S)-4,6-dimethyloct-2-en-2-yl]-4-hydroxypyran-2-one
|
|
| SMILES |
CC[C@H](C)C[C@H](C)/C=C(\C)/C1=CC(=CC(=O)O1)O
|
|
| InChI |
InChI=1S/C15H22O3/c1-5-10(2)6-11(3)7-12(4)14-8-13(16)9-15(17)18-14/h7-11,16H,5-6H2,1-4H3/b12-7+/t10-,11-/m0/s1
|
|
| InChIKey |
IAXYDLVHUKXYDP-WKRXVSLGSA-N
|
|
| Synonyms |
Fusolanone B
|
|
| CAS | NA | |
| PubChem CID | 146682369 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 250.33 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.837 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.691 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.798 |
| 30% Bioavailability (F30%): | 0.211 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.081 | Plasma Protein Binding (PPB): | 93.22% |
| Volume Distribution (VD): | 2.264 | Fu: | 7.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.564 | CYP1A2-substrate: | 0.846 |
| CYP2C19-inhibitor: | 0.303 | CYP2C19-substrate: | 0.7 |
| CYP2C9-inhibitor: | 0.508 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.284 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.312 |
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ADMET: Excretion
| Clearance (CL): | 4.69 | Half-life (T1/2): | 0.554 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.704 |
| Drug-inuced Liver Injury (DILI): | 0.755 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.11 | Maximum Recommended Daily Dose: | 0.163 |
| Skin Sensitization: | 0.143 | Carcinogencity: | 0.706 |
| Eye Corrosion: | 0.066 | Eye Irritation: | 0.193 |
| Respiratory Toxicity: | 0.941 |
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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 | ||
| ENC004037 |  |
0.650 | D0K4MH |  |
0.264 | ||
| ENC004894 |  |
0.545 | D06REO |  |
0.259 | ||
| ENC004031 |  |
0.522 | D02UFG |  |
0.257 | ||
| ENC004057 |  |
0.447 | D08HUC |  |
0.240 | ||
| ENC004632 |  |
0.412 | D0HD9K |  |
0.228 | ||
| ENC004630 |  |
0.391 | D0A3HB |  |
0.224 | ||
| ENC004631 |  |
0.391 | D06GIP |  |
0.222 | ||
| ENC002656 |  |
0.387 | D0Z1WA |  |
0.221 | ||
| ENC002315 |  |
0.383 | D0L5FY |  |
0.218 | ||
| ENC002738 |  |
0.383 | D0M8RC |  |
0.216 | ||