NPs Basic Information
|
Name |
3-O-methyl-4″-deoxyterprenin
|
| Molecular Formula | C26H28O5 | |
| IUPAC Name* |
2,5-dimethoxy-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylphenol
|
|
| SMILES |
COc1cc(-c2c(OC)cc(-c3ccccc3)c(OC)c2O)ccc1OCC=C(C)C
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|
| InChI |
InChI=1S/C26H28O5/c1-17(2)13-14-31-21-12-11-19(15-22(21)28-3)24-23(29-4)16-20(26(30-5)25(24)27)18-9-7-6-8-10-18/h6-13,15-16,27H,14H2,1-5H3
|
|
| InChIKey |
OKQLUBVUXNIYQQ-UHFFFAOYSA-N
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|
| 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: | 6.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 57.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.444 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.744 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 94.26% |
| Volume Distribution (VD): | 0.803 | Fu: | 2.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.703 | CYP1A2-substrate: | 0.915 |
| CYP2C19-inhibitor: | 0.947 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.881 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.933 |
| CYP3A4-inhibitor: | 0.464 | CYP3A4-substrate: | 0.637 |
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ADMET: Excretion
| Clearance (CL): | 7.888 | Half-life (T1/2): | 0.131 |
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ADMET: Toxicity
| hERG Blockers: | 0.187 | Human Hepatotoxicity (H-HT): | 0.32 |
| Drug-inuced Liver Injury (DILI): | 0.906 | AMES Toxicity: | 0.13 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.255 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.049 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC002011 |  |
0.796 | D06GCK |  |
0.393 | ||
| ENC002453 |  |
0.714 | D0NJ3V |  |
0.362 | ||
| ENC005868 |  |
0.648 | D09DHY |  |
0.347 | ||
| ENC002759 |  |
0.619 | D0A8FB |  |
0.341 | ||
| ENC002858 |  |
0.582 | D02LZB |  |
0.339 | ||
| ENC005037 |  |
0.564 | D0E6OC |  |
0.328 | ||
| ENC002452 |  |
0.560 | D01FFA |  |
0.320 | ||
| ENC005867 |  |
0.545 | D01SAT |  |
0.317 | ||
| ENC002776 |  |
0.532 | D09VXM |  |
0.305 | ||
| ENC002758 |  |
0.522 | D0NS6H |  |
0.302 | ||