NPs Basic Information
|
Name |
4''-Deoxyprenylterphenyllin
|
| Molecular Formula | C25H26O4 | |
| IUPAC Name* |
2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxy-5-phenylphenol
|
|
| SMILES |
CC(=CCC1=C(C=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=CC=C3)OC)O)C
|
|
| InChI |
InChI=1S/C25H26O4/c1-16(2)10-11-18-14-19(12-13-21(18)26)23-22(28-3)15-20(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-10,12-15,26-27H,11H2,1-4H3
|
|
| InChIKey |
DIKBTXNOKQJEIK-UHFFFAOYSA-N
|
|
| Synonyms |
4''-Deoxyprenylterphenyllin; 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxy-5-phenylphenol
|
|
| CAS | NA | |
| PubChem CID | 23630785 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 390.5 | ALogp: | 6.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.505 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.829 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.254 |
| 30% Bioavailability (F30%): | 0.058 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 98.61% |
| Volume Distribution (VD): | 0.937 | Fu: | 1.40% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.869 | CYP1A2-substrate: | 0.737 |
| CYP2C19-inhibitor: | 0.96 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.825 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.221 | CYP2D6-substrate: | 0.909 |
| CYP3A4-inhibitor: | 0.355 | CYP3A4-substrate: | 0.342 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.766 | Half-life (T1/2): | 0.178 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.09 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.834 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.574 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.4 |
| Respiratory Toxicity: | 0.105 |
——————————————————————————————————————————
*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 | ||
| ENC002452 |  |
0.783 | D06GCK |  |
0.351 | ||
| ENC002776 |  |
0.745 | D09VXM |  |
0.333 | ||
| ENC002759 |  |
0.736 | D0R2OA |  |
0.318 | ||
| ENC002758 |  |
0.729 | D0Q0PR |  |
0.316 | ||
| ENC005036 |  |
0.714 | D0A1PX |  |
0.310 | ||
| ENC005868 |  |
0.687 | D0Y7EM |  |
0.309 | ||
| ENC005867 |  |
0.687 | D0E6OC |  |
0.298 | ||
| ENC002858 |  |
0.656 | D0YB1G |  |
0.297 | ||
| ENC002011 |  |
0.589 | D09ZXR |  |
0.296 | ||
| ENC005039 |  |
0.561 | D05UWI |  |
0.294 | ||