NPs Basic Information
|
Name |
3,3″-dihydroxyterphyllin
|
| Molecular Formula | C20H18O7 | |
| IUPAC Name* |
4-[4-(3,4-dihydroxyphenyl)-3-hydroxy-2,5-dimethoxyphenyl]benzene-1,2-diol
|
|
| SMILES |
COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1
|
|
| InChI |
InChI=1S/C20H18O7/c1-26-17-9-12(10-3-5-13(21)15(23)7-10)20(27-2)19(25)18(17)11-4-6-14(22)16(24)8-11/h3-9,21-25H,1-2H3
|
|
| InChIKey |
VXSPWGWNHZICJF-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: |
|
|
|---|
——————————————————————————————————————————
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: | 370.36 | ALogp: | 3.6 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.435 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.344 | MDCK Permeability: | 0.00000916 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.6 |
| 30% Bioavailability (F30%): | 0.888 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 96.95% |
| Volume Distribution (VD): | 0.52 | Fu: | 3.91% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.858 | CYP1A2-substrate: | 0.864 |
| CYP2C19-inhibitor: | 0.144 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.611 | CYP2C9-substrate: | 0.711 |
| CYP2D6-inhibitor: | 0.117 | CYP2D6-substrate: | 0.852 |
| CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.168 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.07 | Half-life (T1/2): | 0.884 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.195 | Human Hepatotoxicity (H-HT): | 0.028 |
| Drug-inuced Liver Injury (DILI): | 0.901 | AMES Toxicity: | 0.521 |
| Rat Oral Acute Toxicity: | 0.157 | Maximum Recommended Daily Dose: | 0.161 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.919 |
| Respiratory Toxicity: | 0.168 |
——————————————————————————————————————————
*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 | ||
| ENC001998 |  |
0.813 | D0K8KX |  |
0.426 | ||
| ENC005039 |  |
0.759 | D0U3YB |  |
0.396 | ||
| ENC002758 |  |
0.747 | D04AIT |  |
0.389 | ||
| ENC002759 |  |
0.694 | D06GCK |  |
0.388 | ||
| ENC002756 |  |
0.663 | D0AZ8C |  |
0.333 | ||
| ENC002471 |  |
0.620 | D07MGA |  |
0.324 | ||
| ENC002452 |  |
0.570 | D0W8WB |  |
0.289 | ||
| ENC002776 |  |
0.570 | D0KN2M |  |
0.287 | ||
| ENC000826 |  |
0.565 | D08LFZ |  |
0.281 | ||
| ENC002475 |  |
0.564 | D0Q9ON |  |
0.275 | ||