NPs Basic Information
|
Name |
3,4-dimethoxycandidusin
|
| Molecular Formula | C22H20O6 | |
| IUPAC Name* |
4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol
|
|
| SMILES |
COc1cc2oc3c(OC)c(-c4ccc(O)cc4)cc(OC)c3c2cc1OC
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|
| InChI |
InChI=1S/C22H20O6/c1-24-17-10-15-16(11-18(17)25-2)28-22-20(15)19(26-3)9-14(21(22)27-4)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3
|
|
| InChIKey |
OJQIDWPCCSBILH-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: | 380.4 | ALogp: | 5.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.504 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.841 | MDCK Permeability: | 0.00006410 |
| Pgp-inhibitor: | 0.401 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 82.13% |
| Volume Distribution (VD): | 0.596 | Fu: | 12.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.664 | CYP1A2-substrate: | 0.982 |
| CYP2C19-inhibitor: | 0.857 | CYP2C19-substrate: | 0.631 |
| CYP2C9-inhibitor: | 0.73 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.058 | CYP2D6-substrate: | 0.941 |
| CYP3A4-inhibitor: | 0.604 | CYP3A4-substrate: | 0.708 |
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ADMET: Excretion
| Clearance (CL): | 10.281 | Half-life (T1/2): | 0.63 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.643 |
| Rat Oral Acute Toxicity: | 0.113 | Maximum Recommended Daily Dose: | 0.31 |
| Skin Sensitization: | 0.313 | Carcinogencity: | 0.239 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.154 |
| Respiratory Toxicity: | 0.508 |
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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 |  |
0.708 | D06GCK |  |
0.465 | ||
| ENC002760 |  |
0.693 | D0NJ3V |  |
0.456 | ||
| ENC002772 |  |
0.585 | D01FFA |  |
0.378 | ||
| ENC002757 |  |
0.568 | D02LZB |  |
0.351 | ||
| ENC002853 |  |
0.563 | D0W7JZ |  |
0.339 | ||
| ENC002471 |  |
0.540 | D09DHY |  |
0.336 | ||
| ENC002011 |  |
0.527 | D0Q9ON |  |
0.333 | ||
| ENC005868 |  |
0.500 | D0R0FE |  |
0.328 | ||
| ENC005871 |  |
0.490 | D0Y7TS |  |
0.328 | ||
| ENC005869 |  |
0.490 | D0A8FB |  |
0.319 | ||