NPs Basic Information
|
Name |
Aspergifuranone
|
| Molecular Formula | C20H20O7 | |
| IUPAC Name* |
[(5R,6R)-5-hydroxy-6-methyl-7-oxo-2-[(E)-prop-1-enyl]-4,5-dihydro-1-benzofuran-6-yl] 2,4-dihydroxy-6-methylbenzoate
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| SMILES |
C/C=C/C1=CC2=C(O1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
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|
| InChI |
InChI=1S/C20H20O7/c1-4-5-13-7-11-8-15(23)20(3,18(24)17(11)26-13)27-19(25)16-10(2)6-12(21)9-14(16)22/h4-7,9,15,21-23H,8H2,1-3H3/b5-4+/t15-,20-/m1/s1
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| InChIKey |
JOYCBRUDRSSQCN-XHSUDLSASA-N
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| Synonyms |
Aspergifuranone
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|
| CAS | NA | |
| PubChem CID | 139584307 | |
| 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: | 372.4 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 117.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.041 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.977 |
| Human Intestinal Absorption (HIA): | 0.092 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.869 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 93.89% |
| Volume Distribution (VD): | 0.681 | Fu: | 7.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.684 |
| CYP2C19-inhibitor: | 0.709 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.751 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.835 | CYP2D6-substrate: | 0.652 |
| CYP3A4-inhibitor: | 0.892 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 9.736 | Half-life (T1/2): | 0.799 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.774 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.2 |
| Rat Oral Acute Toxicity: | 0.473 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.463 | Carcinogencity: | 0.171 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.203 |
| Respiratory Toxicity: | 0.336 |
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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 | ||
| ENC002131 |  |
0.583 | D07MGA |  |
0.301 | ||
| ENC003304 |  |
0.571 | D0K8KX |  |
0.267 | ||
| ENC002726 |  |
0.536 | D04AIT |  |
0.260 | ||
| ENC002798 |  |
0.515 | D0FA2O |  |
0.237 | ||
| ENC002606 |  |
0.490 | D08NQZ |  |
0.236 | ||
| ENC005503 |  |
0.475 | D06GCK |  |
0.235 | ||
| ENC002725 |  |
0.462 | D0J2NK |  |
0.233 | ||
| ENC002211 |  |
0.462 | D0S0LZ |  |
0.227 | ||
| ENC003837 |  |
0.453 | D0R6RC |  |
0.223 | ||
| ENC002132 |  |
0.441 | D0Q0PR |  |
0.223 | ||