NPs Basic Information
|
Name |
Ficifuranone A
|
| Molecular Formula | C9H12O4 | |
| IUPAC Name* |
4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid
|
|
| SMILES |
CC1=C(COC1=O)CCCC(=O)O
|
|
| InChI |
InChI=1S/C9H12O4/c1-6-7(5-13-9(6)12)3-2-4-8(10)11/h2-5H2,1H3,(H,10,11)
|
|
| InChIKey |
QFWGZKOYLFAYDY-UHFFFAOYSA-N
|
|
| Synonyms |
Ficifuranone A
|
|
| CAS | NA | |
| PubChem CID | 139584106 | |
| 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: | 184.19 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.673 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.503 | MDCK Permeability: | 0.00000942 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.056 | Plasma Protein Binding (PPB): | 94.23% |
| Volume Distribution (VD): | 0.329 | Fu: | 6.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.781 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.258 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 9.759 | Half-life (T1/2): | 0.93 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.256 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.261 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.333 | Carcinogencity: | 0.858 |
| Eye Corrosion: | 0.854 | Eye Irritation: | 0.661 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC003726 |  |
0.811 | D0EP8X |  |
0.325 | ||
| ENC005499 |  |
0.476 | D0FD0H |  |
0.283 | ||
| ENC003654 |  |
0.431 | D0Y7ZD |  |
0.261 | ||
| ENC004020 |  |
0.413 | D0O4GY |  |
0.255 | ||
| ENC003204 |  |
0.404 | D06VNK |  |
0.250 | ||
| ENC005500 |  |
0.345 | D0E4WR |  |
0.250 | ||
| ENC005501 |  |
0.345 | D0V8QT |  |
0.239 | ||
| ENC004523 |  |
0.344 | D01CYA |  |
0.238 | ||
| ENC000315 |  |
0.333 | D00ENY |  |
0.224 | ||
| ENC001104 |  |
0.329 | D0Z5BC |  |
0.224 | ||