NPs Basic Information
|
Name |
3-Methoxyterprenin
|
| Molecular Formula | C26H28O6 | |
| IUPAC Name* |
3-(4-hydroxyphenyl)-2,5-dimethoxy-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]phenol
|
|
| SMILES |
CC(=CCOC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)OC)C
|
|
| InChI |
InChI=1S/C26H28O6/c1-16(2)12-13-32-21-11-8-18(14-22(21)29-3)24-23(30-4)15-20(26(31-5)25(24)28)17-6-9-19(27)10-7-17/h6-12,14-15,27-28H,13H2,1-5H3
|
|
| InChIKey |
DRMJSVKKPZSZSW-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methoxyterprenin; SCHEMBL7860585; 3-(4-hydroxyphenyl)-2,5-dimethoxy-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]phenol
|
|
| CAS | NA | |
| PubChem CID | 10365739 | |
| 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: | 436.5 | ALogp: | 5.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 77.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.427 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.471 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.013 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 95.41% |
| Volume Distribution (VD): | 0.637 | Fu: | 2.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.597 | CYP1A2-substrate: | 0.914 |
| CYP2C19-inhibitor: | 0.94 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.854 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.275 | CYP2D6-substrate: | 0.942 |
| CYP3A4-inhibitor: | 0.525 | CYP3A4-substrate: | 0.665 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.632 | Half-life (T1/2): | 0.345 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.21 | Human Hepatotoxicity (H-HT): | 0.351 |
| Drug-inuced Liver Injury (DILI): | 0.867 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.254 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.076 |
| Respiratory Toxicity: | 0.054 |
——————————————————————————————————————————
*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 | ||
| ENC005868 |  |
0.823 | D06GCK |  |
0.423 | ||
| ENC005036 |  |
0.796 | D0Q9ON |  |
0.363 | ||
| ENC002452 |  |
0.720 | D0NJ3V |  |
0.356 | ||
| ENC005867 |  |
0.699 | D09DHY |  |
0.341 | ||
| ENC002776 |  |
0.686 | D0A8FB |  |
0.336 | ||
| ENC005871 |  |
0.636 | D02LZB |  |
0.333 | ||
| ENC005870 |  |
0.636 | D01FFA |  |
0.315 | ||
| ENC005039 |  |
0.626 | D0VU8Q |  |
0.313 | ||
| ENC000826 |  |
0.590 | D0Y7TS |  |
0.302 | ||
| ENC002453 |  |
0.589 | D01SAT |  |
0.301 | ||