NPs Basic Information
|
Name |
Deoxyfunicone
|
| Molecular Formula | C19H18O7 | |
| IUPAC Name* |
methyl 3,5-dimethoxy-2-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate
|
|
| SMILES |
C/C=C/C1=CC(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC
|
|
| InChI |
InChI=1S/C19H18O7/c1-5-6-11-8-15(20)14(10-26-11)18(21)17-13(19(22)25-4)7-12(23-2)9-16(17)24-3/h5-10H,1-4H3/b6-5+
|
|
| InChIKey |
TZXWWWSFTQHNBQ-AATRIKPKSA-N
|
|
| Synonyms |
Deoxyfunicone; SCHEMBL902949; methyl 3,5-dimethoxy-2-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate; Benzoic acid, 3,5-dimethoxy-2-[[4-oxo-6-[(1E)-1-propenyl]-4H-pyran-3-yl]carbonyl]-, methyl ester
|
|
| CAS | NA | |
| PubChem CID | 6918636 | |
| ChEMBL ID | NA |
*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: | 358.3 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.576 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.654 | MDCK Permeability: | 0.00004430 |
| Pgp-inhibitor: | 0.967 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.095 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.978 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.262 | Plasma Protein Binding (PPB): | 76.70% |
| Volume Distribution (VD): | 0.757 | Fu: | 11.68% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.845 | CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.678 | CYP2C19-substrate: | 0.139 |
| CYP2C9-inhibitor: | 0.705 | CYP2C9-substrate: | 0.877 |
| CYP2D6-inhibitor: | 0.09 | CYP2D6-substrate: | 0.883 |
| CYP3A4-inhibitor: | 0.563 | CYP3A4-substrate: | 0.244 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.384 | Half-life (T1/2): | 0.427 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.53 |
| Drug-inuced Liver Injury (DILI): | 0.778 | AMES Toxicity: | 0.048 |
| Rat Oral Acute Toxicity: | 0.119 | Maximum Recommended Daily Dose: | 0.629 |
| Skin Sensitization: | 0.133 | Carcinogencity: | 0.534 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.225 |
| Respiratory Toxicity: | 0.473 |
——————————————————————————————————————————
*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 |  |
0.735 | D06GCK |  |
0.284 | ||
| ENC002043 |  |
0.709 | D09DHY |  |
0.280 | ||
| ENC003306 |  |
0.633 | D0E6OC |  |
0.278 | ||
| ENC003307 |  |
0.611 | D0C1SF |  |
0.259 | ||
| ENC005979 |  |
0.551 | D02LZB |  |
0.259 | ||
| ENC004806 |  |
0.516 | D04OSE |  |
0.255 | ||
| ENC005978 |  |
0.468 | D0G4KG |  |
0.253 | ||
| ENC002468 |  |
0.468 | D0A8FB |  |
0.252 | ||
| ENC004340 |  |
0.466 | D0G8NJ |  |
0.248 | ||
| ENC002663 |  |
0.424 | D0B0AX |  |
0.248 | ||