NPs Basic Information
|
Name |
Ficipyrone A
|
| Molecular Formula | C14H22O5 | |
| IUPAC Name* |
6-(1-hydroxyheptyl)-5-(hydroxymethyl)-4-methoxypyran-2-one
|
|
| SMILES |
CCCCCCC(C1=C(C(=CC(=O)O1)OC)CO)O
|
|
| InChI |
InChI=1S/C14H22O5/c1-3-4-5-6-7-11(16)14-10(9-15)12(18-2)8-13(17)19-14/h8,11,15-16H,3-7,9H2,1-2H3
|
|
| InChIKey |
QRYFRWHYTAOGHG-UHFFFAOYSA-N
|
|
| Synonyms |
Ficipyrone A; BS-1272
|
|
| CAS | NA | |
| PubChem CID | 122208638 | |
| 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: | 270.32 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.827 | MDCK Permeability: | 0.00004670 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.785 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.176 |
| 30% Bioavailability (F30%): | 0.78 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.393 | Plasma Protein Binding (PPB): | 78.22% |
| Volume Distribution (VD): | 0.791 | Fu: | 27.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.283 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.1 | CYP2C19-substrate: | 0.579 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.693 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.534 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.185 |
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ADMET: Excretion
| Clearance (CL): | 9.182 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.416 |
| Drug-inuced Liver Injury (DILI): | 0.317 | AMES Toxicity: | 0.097 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.109 |
| Skin Sensitization: | 0.247 | Carcinogencity: | 0.405 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.082 |
| Respiratory Toxicity: | 0.466 |
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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 | ||
| ENC002549 |  |
0.733 | D02MLW |  |
0.265 | ||
| ENC001982 |  |
0.673 | D01WUA |  |
0.248 | ||
| ENC002550 |  |
0.597 | D0L7AS |  |
0.248 | ||
| ENC003466 |  |
0.581 | D0I4DQ |  |
0.247 | ||
| ENC005637 |  |
0.556 | D0MM8N |  |
0.242 | ||
| ENC003262 |  |
0.475 | D03LGG |  |
0.242 | ||
| ENC005633 |  |
0.471 | D0U5CE |  |
0.242 | ||
| ENC005632 |  |
0.470 | D06FEA |  |
0.235 | ||
| ENC002732 |  |
0.469 | D0V0IX |  |
0.232 | ||
| ENC005635 |  |
0.465 | D02XJY |  |
0.232 | ||