NPs Basic Information
|
Name |
Prenylterphenyllin E
|
| Molecular Formula | C25H24O5 | |
| IUPAC Name* |
5-(2,2-dimethylchromen-6-yl)-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol
|
|
| SMILES |
COc1cc(-c2ccc3c(c2)C=CC(C)(C)O3)c(OC)c(O)c1-c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C25H24O5/c1-25(2)12-11-17-13-16(7-10-20(17)30-25)19-14-21(28-3)22(23(27)24(19)29-4)15-5-8-18(26)9-6-15/h5-14,26-27H,1-4H3
|
|
| InChIKey |
JUJWOZYMZKOSGI-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 404.46 | ALogp: | 5.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.817 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.981 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 100.71% |
| Volume Distribution (VD): | 0.557 | Fu: | 0.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.862 | CYP1A2-substrate: | 0.871 |
| CYP2C19-inhibitor: | 0.945 | CYP2C19-substrate: | 0.09 |
| CYP2C9-inhibitor: | 0.864 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.787 | CYP2D6-substrate: | 0.925 |
| CYP3A4-inhibitor: | 0.726 | CYP3A4-substrate: | 0.756 |
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ADMET: Excretion
| Clearance (CL): | 4.043 | Half-life (T1/2): | 0.244 |
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ADMET: Toxicity
| hERG Blockers: | 0.556 | Human Hepatotoxicity (H-HT): | 0.786 |
| Drug-inuced Liver Injury (DILI): | 0.63 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.093 | Maximum Recommended Daily Dose: | 0.341 |
| Skin Sensitization: | 0.223 | Carcinogencity: | 0.402 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.607 |
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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 | ||
| ENC005865 |  |
0.953 | D06GCK |  |
0.354 | ||
| ENC000826 |  |
0.638 | D06TJJ |  |
0.333 | ||
| ENC005870 |  |
0.635 | D0Q9ON |  |
0.319 | ||
| ENC005871 |  |
0.635 | D06FOU |  |
0.286 | ||
| ENC002858 |  |
0.634 | D05HSC |  |
0.285 | ||
| ENC005039 |  |
0.625 | D04UZN |  |
0.277 | ||
| ENC002776 |  |
0.621 | D0W8WB |  |
0.276 | ||
| ENC002452 |  |
0.590 | D0V8HJ |  |
0.276 | ||
| ENC005868 |  |
0.574 | D00PEH |  |
0.275 | ||
| ENC005869 |  |
0.570 | D08CCE |  |
0.274 | ||