NPs Basic Information
|
Name |
Candidusin B
|
| Molecular Formula | C20H16O7 | |
| IUPAC Name* |
7-(3,4-dihydroxyphenyl)-6,9-dimethoxydibenzofuran-2,3-diol
|
|
| SMILES |
COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC(=C(C=C4)O)O)OC)O)O
|
|
| InChI |
InChI=1S/C20H16O7/c1-25-17-7-10(9-3-4-12(21)13(22)5-9)19(26-2)20-18(17)11-6-14(23)15(24)8-16(11)27-20/h3-8,21-24H,1-2H3
|
|
| InChIKey |
BSCBIPAJRHENCS-UHFFFAOYSA-N
|
|
| Synonyms |
Candidusin B; ACon1_001317; NCGC00180635-01; 81474-60-4
|
|
| CAS | NA | |
| PubChem CID | 23902322 | |
| 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: | 368.3 | ALogp: | 3.8 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.388 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.272 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.066 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.672 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 91.92% |
| Volume Distribution (VD): | 0.601 | Fu: | 13.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.909 |
| CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.613 | CYP2C9-substrate: | 0.832 |
| CYP2D6-inhibitor: | 0.083 | CYP2D6-substrate: | 0.849 |
| CYP3A4-inhibitor: | 0.143 | CYP3A4-substrate: | 0.165 |
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ADMET: Excretion
| Clearance (CL): | 13.488 | Half-life (T1/2): | 0.902 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.08 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.72 |
| Rat Oral Acute Toxicity: | 0.175 | Maximum Recommended Daily Dose: | 0.873 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.192 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.923 |
| Respiratory Toxicity: | 0.291 |
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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 | ||
| ENC005391 |  |
0.815 | D04AIT |  |
0.462 | ||
| ENC002475 |  |
0.762 | D06GCK |  |
0.440 | ||
| ENC002853 |  |
0.698 | D0K8KX |  |
0.436 | ||
| ENC002757 |  |
0.667 | D0U3YB |  |
0.337 | ||
| ENC002772 |  |
0.624 | D07MGA |  |
0.320 | ||
| ENC005040 |  |
0.620 | D0W8WB |  |
0.310 | ||
| ENC002760 |  |
0.546 | D0AZ8C |  |
0.301 | ||
| ENC005880 |  |
0.540 | D0G4KG |  |
0.293 | ||
| ENC005039 |  |
0.531 | D0TC7C |  |
0.263 | ||
| ENC002758 |  |
0.524 | D0Y7TS |  |
0.261 | ||