NPs Basic Information
|
Name |
Funicone
|
| Molecular Formula | C19H18O8 | |
| IUPAC Name* |
methyl 2-[5-hydroxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]-3,5-dimethoxybenzoate
|
|
| SMILES |
C/C=C/C1=C(C(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)O
|
|
| InChI |
InChI=1S/C19H18O8/c1-5-6-13-18(22)17(21)12(9-27-13)16(20)15-11(19(23)26-4)7-10(24-2)8-14(15)25-3/h5-9,22H,1-4H3/b6-5+
|
|
| InChIKey |
GZMDTMLCGYJSFR-AATRIKPKSA-N
|
|
| Synonyms |
Funicone; SCHEMBL902948; 28403-04-5
|
|
| CAS | NA | |
| PubChem CID | 87174233 | |
| 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: | 374.3 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.66 | MDCK Permeability: | 0.00003140 |
| Pgp-inhibitor: | 0.872 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.176 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.153 | Plasma Protein Binding (PPB): | 82.90% |
| Volume Distribution (VD): | 0.533 | Fu: | 11.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.868 | CYP1A2-substrate: | 0.937 |
| CYP2C19-inhibitor: | 0.522 | CYP2C19-substrate: | 0.089 |
| CYP2C9-inhibitor: | 0.786 | CYP2C9-substrate: | 0.843 |
| CYP2D6-inhibitor: | 0.484 | CYP2D6-substrate: | 0.603 |
| CYP3A4-inhibitor: | 0.7 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 7.757 | Half-life (T1/2): | 0.719 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.579 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.302 | Maximum Recommended Daily Dose: | 0.376 |
| Skin Sensitization: | 0.275 | Carcinogencity: | 0.499 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.087 |
| Respiratory Toxicity: | 0.396 |
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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 | ||
| ENC002043 |  |
0.817 | D06GCK |  |
0.291 | ||
| ENC001897 |  |
0.735 | D0E6OC |  |
0.273 | ||
| ENC003306 |  |
0.656 | D0C1SF |  |
0.266 | ||
| ENC003307 |  |
0.615 | D09DHY |  |
0.264 | ||
| ENC005979 |  |
0.556 | D00WVW |  |
0.256 | ||
| ENC004806 |  |
0.522 | D06TQZ |  |
0.254 | ||
| ENC002468 |  |
0.474 | D0F4ZY |  |
0.250 | ||
| ENC005978 |  |
0.474 | D0G4KG |  |
0.248 | ||
| ENC004340 |  |
0.457 | D02LZB |  |
0.244 | ||
| ENC005977 |  |
0.436 | D04OSE |  |
0.239 | ||