NPs Basic Information
|
Name |
(+/-)-Penifupyrone
|
| Molecular Formula | C19H18O8 | |
| IUPAC Name* |
methyl 3,5-dimethoxy-2-(5-methyl-7-oxo-5,6-dihydrofuro[3,2-b]pyran-3-carbonyl)benzoate
|
|
| SMILES |
CC1CC(=O)C2=C(O1)C(=CO2)C(=O)C3=C(C=C(C=C3OC)OC)C(=O)OC
|
|
| InChI |
InChI=1S/C19H18O8/c1-9-5-13(20)18-17(27-9)12(8-26-18)16(21)15-11(19(22)25-4)6-10(23-2)7-14(15)24-3/h6-9H,5H2,1-4H3
|
|
| InChIKey |
BLDKOKNYBYRQGV-UHFFFAOYSA-N
|
|
| Synonyms |
CHEMBL3593570; (+/-)-penifupyrone; BDBM50104669
|
|
| CAS | NA | |
| PubChem CID | 122182016 | |
| ChEMBL ID | CHEMBL3593570 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 374.3 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.579 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00005790 |
| Pgp-inhibitor: | 0.929 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.138 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.138 | Plasma Protein Binding (PPB): | 73.08% |
| Volume Distribution (VD): | 0.658 | Fu: | 12.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.848 | CYP1A2-substrate: | 0.88 |
| CYP2C19-inhibitor: | 0.92 | CYP2C19-substrate: | 0.131 |
| CYP2C9-inhibitor: | 0.863 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.607 | CYP2D6-substrate: | 0.67 |
| CYP3A4-inhibitor: | 0.818 | CYP3A4-substrate: | 0.207 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.696 | Half-life (T1/2): | 0.291 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.403 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.123 |
| Rat Oral Acute Toxicity: | 0.751 | Maximum Recommended Daily Dose: | 0.614 |
| Skin Sensitization: | 0.059 | Carcinogencity: | 0.825 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.864 |
——————————————————————————————————————————
*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 | ||
| ENC003039 |  |
0.615 | D0C1SF |  |
0.324 | ||
| ENC001897 |  |
0.611 | D09DHY |  |
0.283 | ||
| ENC002043 |  |
0.596 | D0F7CS |  |
0.279 | ||
| ENC003306 |  |
0.531 | D04TDQ |  |
0.272 | ||
| ENC005979 |  |
0.516 | D02LZB |  |
0.263 | ||
| ENC004806 |  |
0.484 | D0G4KG |  |
0.257 | ||
| ENC004340 |  |
0.439 | D06GCK |  |
0.254 | ||
| ENC005978 |  |
0.439 | D01FFA |  |
0.254 | ||
| ENC002468 |  |
0.439 | D06TQZ |  |
0.252 | ||
| ENC002663 |  |
0.398 | D0L1JW |  |
0.252 | ||