NPs Basic Information
|
Name |
Fusolanone A
|
| Molecular Formula | C16H24O3 | |
| IUPAC Name* |
2-[(E,4S,6S)-4,6-dimethyloct-2-en-2-yl]-6-methoxypyran-4-one
|
|
| SMILES |
CC[C@H](C)C[C@H](C)/C=C(\C)/C1=CC(=O)C=C(O1)OC
|
|
| InChI |
InChI=1S/C16H24O3/c1-6-11(2)7-12(3)8-13(4)15-9-14(17)10-16(18-5)19-15/h8-12H,6-7H2,1-5H3/b13-8+/t11-,12-/m0/s1
|
|
| InChIKey |
RLXRXFFPUSMRGH-VKXYGBLQSA-N
|
|
| Synonyms |
Fusolanone A
|
|
| CAS | NA | |
| PubChem CID | 146682368 | |
| 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: | 264.36 | ALogp: | 4.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0.967 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.855 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.075 | Plasma Protein Binding (PPB): | 91.26% |
| Volume Distribution (VD): | 2.993 | Fu: | 6.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.908 | CYP2C19-substrate: | 0.87 |
| CYP2C9-inhibitor: | 0.812 | CYP2C9-substrate: | 0.68 |
| CYP2D6-inhibitor: | 0.056 | CYP2D6-substrate: | 0.451 |
| CYP3A4-inhibitor: | 0.493 | CYP3A4-substrate: | 0.487 |
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ADMET: Excretion
| Clearance (CL): | 6.002 | Half-life (T1/2): | 0.231 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.889 |
| Drug-inuced Liver Injury (DILI): | 0.866 | AMES Toxicity: | 0.118 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.232 |
| Skin Sensitization: | 0.157 | Carcinogencity: | 0.442 |
| Eye Corrosion: | 0.05 | Eye Irritation: | 0.129 |
| Respiratory Toxicity: | 0.923 |
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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 | ||
| ENC004894 |  |
0.780 | D06REO |  |
0.250 | ||
| ENC004031 |  |
0.750 | D0L5FY |  |
0.225 | ||
| ENC004038 |  |
0.650 | D0HD9K |  |
0.221 | ||
| ENC004632 |  |
0.435 | D0O6KE |  |
0.220 | ||
| ENC004631 |  |
0.414 | D0U9QU |  |
0.220 | ||
| ENC004630 |  |
0.414 | D0U5CE |  |
0.217 | ||
| ENC002477 |  |
0.388 | D03LGG |  |
0.217 | ||
| ENC006099 |  |
0.387 | D09PJX |  |
0.211 | ||
| ENC002315 |  |
0.365 | D0WY5Q |  |
0.207 | ||
| ENC002738 |  |
0.365 | D05CKR |  |
0.207 | ||