NPs Basic Information
|
Name |
Ficifuranone B
|
| Molecular Formula | C8H10O4 | |
| IUPAC Name* |
3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid
|
|
| SMILES |
CC1=C(COC1=O)CCC(=O)O
|
|
| InChI |
InChI=1S/C8H10O4/c1-5-6(2-3-7(9)10)4-12-8(5)11/h2-4H2,1H3,(H,9,10)
|
|
| InChIKey |
BNBWJJUDIYUSFU-UHFFFAOYSA-N
|
|
| Synonyms |
Ficifuranone B
|
|
| CAS | NA | |
| PubChem CID | 139587081 | |
| 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: | 170.16 | ALogp: | -0.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.645 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.534 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.069 | Plasma Protein Binding (PPB): | 92.79% |
| Volume Distribution (VD): | 0.332 | Fu: | 9.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.07 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.694 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.238 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.044 |
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ADMET: Excretion
| Clearance (CL): | 11.275 | Half-life (T1/2): | 0.926 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.253 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.325 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.302 | Carcinogencity: | 0.887 |
| Eye Corrosion: | 0.841 | Eye Irritation: | 0.699 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC003607 |  |
0.811 | D06VNK |  |
0.268 | ||
| ENC005499 |  |
0.513 | D0Y7ZD |  |
0.250 | ||
| ENC004020 |  |
0.476 | D0EP8X |  |
0.250 | ||
| ENC003654 |  |
0.458 | D0O4GY |  |
0.244 | ||
| ENC003204 |  |
0.458 | D06AAP |  |
0.242 | ||
| ENC006064 |  |
0.378 | D00ENY |  |
0.239 | ||
| ENC002479 |  |
0.373 | D0R3QY |  |
0.222 | ||
| ENC004514 |  |
0.333 | D0FD0H |  |
0.217 | ||
| ENC001104 |  |
0.324 | D07UXP |  |
0.214 | ||
| ENC004249 |  |
0.321 | D0X7JN |  |
0.207 | ||