NPs Basic Information
|
Name |
2′-O-Methylprenylterphenyllin
|
| Molecular Formula | C26H28O5 | |
| IUPAC Name* |
4-[4-(4-hydroxyphenyl)-2,3,6-trimethoxyphenyl]-2-(3-methylbut-2-enyl)phenol
|
|
| SMILES |
COc1cc(-c2ccc(O)cc2)c(OC)c(OC)c1-c1ccc(O)c(CC=C(C)C)c1
|
|
| InChI |
InChI=1S/C26H28O5/c1-16(2)6-7-18-14-19(10-13-22(18)28)24-23(29-3)15-21(25(30-4)26(24)31-5)17-8-11-20(27)12-9-17/h6,8-15,27-28H,7H2,1-5H3
|
|
| InChIKey |
UUUQUUCGEHTDAW-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: | 420.51 | ALogp: | 6.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.456 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.738 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.627 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.237 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 95.08% |
| Volume Distribution (VD): | 0.681 | Fu: | 2.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.686 | CYP1A2-substrate: | 0.887 |
| CYP2C19-inhibitor: | 0.958 | CYP2C19-substrate: | 0.104 |
| CYP2C9-inhibitor: | 0.822 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.409 | CYP2D6-substrate: | 0.934 |
| CYP3A4-inhibitor: | 0.596 | CYP3A4-substrate: | 0.595 |
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ADMET: Excretion
| Clearance (CL): | 9.297 | Half-life (T1/2): | 0.291 |
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ADMET: Toxicity
| hERG Blockers: | 0.253 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.522 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.142 |
| Skin Sensitization: | 0.318 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.399 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC002452 |  |
0.837 | D06GCK |  |
0.372 | ||
| ENC005868 |  |
0.811 | D09DHY |  |
0.339 | ||
| ENC002776 |  |
0.798 | D02LZB |  |
0.331 | ||
| ENC002011 |  |
0.699 | D0Q9ON |  |
0.325 | ||
| ENC002453 |  |
0.687 | D0Q0PR |  |
0.323 | ||
| ENC005869 |  |
0.674 | D0A8FB |  |
0.302 | ||
| ENC002758 |  |
0.660 | D0Y7TS |  |
0.298 | ||
| ENC005037 |  |
0.619 | D0NJ3V |  |
0.298 | ||
| ENC005039 |  |
0.612 | D06FOU |  |
0.273 | ||
| ENC005870 |  |
0.590 | D0VU8Q |  |
0.272 | ||