NPs Basic Information
|
Name |
6'- O-desmethylcandidusin B
|
| Molecular Formula | C19H14O7 | |
| IUPAC Name* |
3-(3,4-dihydroxyphenyl)-4-methoxydibenzofuran-1,7,8-triol
|
|
| SMILES |
COc1c(-c2ccc(O)c(O)c2)cc(O)c2c1oc1cc(O)c(O)cc12
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|
| InChI |
InChI=1S/C19H14O7/c1-25-18-9(8-2-3-11(20)12(21)4-8)5-15(24)17-10-6-13(22)14(23)7-16(10)26-19(17)18/h2-7,20-24H,1H3
|
|
| InChIKey |
WWDZIQMPRWVASF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 354.31 | ALogp: | 3.8 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.337 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.399 | MDCK Permeability: | 0.00000711 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.042 | 20% Bioavailability (F20%): | 0.66 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 93.16% |
| Volume Distribution (VD): | 0.568 | Fu: | 10.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.638 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.602 | CYP2C9-substrate: | 0.725 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.569 |
| CYP3A4-inhibitor: | 0.107 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 15.97 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.722 |
| Rat Oral Acute Toxicity: | 0.141 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.13 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.145 |
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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 | ||
| ENC002471 |  |
0.815 | D0K8KX |  |
0.500 | ||
| ENC002757 |  |
0.753 | D04AIT |  |
0.494 | ||
| ENC002475 |  |
0.611 | D06GCK |  |
0.369 | ||
| ENC001998 |  |
0.607 | D0U3YB |  |
0.333 | ||
| ENC002853 |  |
0.554 | D07MGA |  |
0.304 | ||
| ENC005040 |  |
0.553 | D0AZ8C |  |
0.298 | ||
| ENC002756 |  |
0.516 | D08LFZ |  |
0.260 | ||
| ENC002772 |  |
0.505 | D0G4KG |  |
0.250 | ||
| ENC001529 |  |
0.500 | D0W8WB |  |
0.250 | ||
| ENC001534 |  |
0.494 | D02FCQ |  |
0.248 | ||