NPs Basic Information
|
Name |
4'-Deoxycandidusin A
|
| Molecular Formula | C20H16O5 | |
| IUPAC Name* |
6,9-dimethoxy-7-phenyldibenzofuran-2,3-diol
|
|
| SMILES |
COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=CC=C4)OC)O)O
|
|
| InChI |
InChI=1S/C20H16O5/c1-23-17-9-12(11-6-4-3-5-7-11)19(24-2)20-18(17)13-8-14(21)15(22)10-16(13)25-20/h3-10,21-22H,1-2H3
|
|
| InChIKey |
LNKQUTQFZVRDLZ-UHFFFAOYSA-N
|
|
| Synonyms |
4'-Deoxycandidusin A; 4''-deoxycandidusin A; CHEMBL1951867
|
|
| CAS | NA | |
| PubChem CID | 57333565 | |
| ChEMBL ID | CHEMBL1951867 |
*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: | 336.3 | ALogp: | 4.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.022 | MDCK Permeability: | 0.00003130 |
| Pgp-inhibitor: | 0.12 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.07 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 94.34% |
| Volume Distribution (VD): | 0.536 | Fu: | 6.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.958 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.835 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.791 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.434 | CYP2D6-substrate: | 0.889 |
| CYP3A4-inhibitor: | 0.294 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 10.631 | Half-life (T1/2): | 0.747 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.758 |
| Rat Oral Acute Toxicity: | 0.161 | Maximum Recommended Daily Dose: | 0.795 |
| Skin Sensitization: | 0.899 | Carcinogencity: | 0.503 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.894 |
| Respiratory Toxicity: | 0.564 |
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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 | ||
| ENC002475 |  |
0.756 | D06GCK |  |
0.443 | ||
| ENC002471 |  |
0.698 | D0R2OA |  |
0.351 | ||
| ENC002757 |  |
0.602 | D04AIT |  |
0.330 | ||
| ENC002759 |  |
0.602 | D0K8KX |  |
0.323 | ||
| ENC005880 |  |
0.563 | D0W8WB |  |
0.321 | ||
| ENC005391 |  |
0.554 | D07MGA |  |
0.307 | ||
| ENC002772 |  |
0.553 | D0G4KG |  |
0.305 | ||
| ENC001442 |  |
0.541 | D02TJS |  |
0.303 | ||
| ENC002858 |  |
0.527 | D09VXM |  |
0.302 | ||
| ENC002453 |  |
0.505 | D0A1PX |  |
0.301 | ||