NPs Basic Information
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Name |
3''-deoxy-6'-O-desmethylcandidusin B
|
| Molecular Formula | C19H14O6 | |
| IUPAC Name* |
3-(4-hydroxyphenyl)-4-methoxydibenzofuran-1,7,8-triol
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| SMILES |
COC1=C2C(=C(C=C1C3=CC=C(C=C3)O)O)C4=CC(=C(C=C4O2)O)O
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| InChI |
InChI=1S/C19H14O6/c1-24-18-11(9-2-4-10(20)5-3-9)6-15(23)17-12-7-13(21)14(22)8-16(12)25-19(17)18/h2-8,20-23H,1H3
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|
| InChIKey |
PLXYXSNSJXMTSA-UHFFFAOYSA-N
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| Synonyms |
3''-deoxy-6'-O-desmethylcandidusin B; CHEMBL1801784; CHEBI:67402; DTXSID101214920; BDBM50347542; Q27135864; 3-(4-Hydroxyphenyl)-4-methoxy-1,7,8-dibenzofurantriol; 6-Methoxy-7-(4-hydroxyphenyl)dibenzofuran-2,3,9-triol; 1299485-94-1
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|
| CAS | 1299485-94-1 | |
| PubChem CID | 53262759 | |
| ChEMBL ID | CHEMBL1801784 |
*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: | 338.3 | ALogp: | 3.8 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.395 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.153 | MDCK Permeability: | 0.00000895 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.478 |
| 30% Bioavailability (F30%): | 0.976 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 95.94% |
| Volume Distribution (VD): | 0.536 | Fu: | 6.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.664 |
| CYP2C19-inhibitor: | 0.287 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.657 | CYP2C9-substrate: | 0.886 |
| CYP2D6-inhibitor: | 0.357 | CYP2D6-substrate: | 0.839 |
| CYP3A4-inhibitor: | 0.196 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 13.908 | Half-life (T1/2): | 0.842 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.092 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.754 |
| Rat Oral Acute Toxicity: | 0.232 | Maximum Recommended Daily Dose: | 0.757 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.343 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.922 |
| Respiratory Toxicity: | 0.18 |
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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 |  |
0.810 | D04AIT |  |
0.455 | ||
| ENC005391 |  |
0.753 | D0K8KX |  |
0.444 | ||
| ENC002471 |  |
0.667 | D06GCK |  |
0.376 | ||
| ENC002853 |  |
0.602 | D0U3YB |  |
0.327 | ||
| ENC002756 |  |
0.598 | D07MGA |  |
0.323 | ||
| ENC005880 |  |
0.568 | D0AZ8C |  |
0.313 | ||
| ENC001998 |  |
0.549 | D04XEG |  |
0.310 | ||
| ENC005039 |  |
0.543 | D0J7RK |  |
0.307 | ||
| ENC001573 |  |
0.541 | D06KYN |  |
0.298 | ||
| ENC002755 |  |
0.522 | D06TJJ |  |
0.279 | ||