NPs Basic Information
|
Name |
Candidusin A
|
| Molecular Formula | C20H16O6 | |
| IUPAC Name* |
7-(4-hydroxyphenyl)-6,9-dimethoxydibenzofuran-2,3-diol
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|
| SMILES |
COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=C(C=C4)O)OC)O)O
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|
| InChI |
InChI=1S/C20H16O6/c1-24-17-8-12(10-3-5-11(21)6-4-10)19(25-2)20-18(17)13-7-14(22)15(23)9-16(13)26-20/h3-9,21-23H,1-2H3
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|
| InChIKey |
LMJVXQOOTLMXHB-UHFFFAOYSA-N
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|
| Synonyms |
Candidusin A; CHEBI:67539; MEGxm0_000166; CHEMBL1795468; ACon0_000993; ACon1_000819; NCGC00169328-01; Q27136008; 7-(4-hydroxyphenyl)-6,9-dimethoxydibenzofuran-2,3-diol; 7-(4-hydroxyphenyl)-6,9-dimethoxydibenzo[b,d]furan-2,3-diol
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|
| CAS | NA | |
| PubChem CID | 24011606 | |
| ChEMBL ID | CHEMBL1795468 |
*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: | 352.3 | ALogp: | 4.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.454 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.029 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.093 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.168 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 93.59% |
| Volume Distribution (VD): | 0.568 | Fu: | 9.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.956 | CYP1A2-substrate: | 0.914 |
| CYP2C19-inhibitor: | 0.633 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.696 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.343 | CYP2D6-substrate: | 0.901 |
| CYP3A4-inhibitor: | 0.302 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 12.318 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.724 |
| Rat Oral Acute Toxicity: | 0.164 | Maximum Recommended Daily Dose: | 0.761 |
| Skin Sensitization: | 0.897 | Carcinogencity: | 0.368 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.909 |
| Respiratory Toxicity: | 0.327 |
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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 | ||
| ENC002757 |  |
0.810 | D06GCK |  |
0.449 | ||
| ENC002471 |  |
0.762 | D04AIT |  |
0.379 | ||
| ENC002853 |  |
0.756 | D0K8KX |  |
0.371 | ||
| ENC005880 |  |
0.708 | D07MGA |  |
0.340 | ||
| ENC005039 |  |
0.611 | D0Q9ON |  |
0.327 | ||
| ENC005391 |  |
0.611 | D0AZ8C |  |
0.315 | ||
| ENC002772 |  |
0.573 | D0W8WB |  |
0.315 | ||
| ENC005040 |  |
0.564 | D0G4KG |  |
0.299 | ||
| ENC000826 |  |
0.538 | D0J7RK |  |
0.298 | ||
| ENC001573 |  |
0.523 | D0U3YB |  |
0.291 | ||