NPs Basic Information
|
Name |
3-hydroxyterphyllin
|
| Molecular Formula | C20H18O6 | |
| IUPAC Name* |
4-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]benzene-1,2-diol
|
|
| SMILES |
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1
|
|
| InChI |
InChI=1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3
|
|
| InChIKey |
YLSPFNUVVOKJDF-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: | 354.36 | ALogp: | 3.9 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.03 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.33 |
| 30% Bioavailability (F30%): | 0.408 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 99.00% |
| Volume Distribution (VD): | 0.532 | Fu: | 2.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.866 |
| CYP2C19-inhibitor: | 0.594 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.676 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.447 | CYP2D6-substrate: | 0.899 |
| CYP3A4-inhibitor: | 0.356 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 10.1 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.181 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.858 | AMES Toxicity: | 0.385 |
| Rat Oral Acute Toxicity: | 0.223 | Maximum Recommended Daily Dose: | 0.058 |
| Skin Sensitization: | 0.897 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.899 |
| Respiratory Toxicity: | 0.183 |
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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 | ||
| ENC002756 |  |
0.808 | D0K8KX |  |
0.389 | ||
| ENC005040 |  |
0.759 | D04AIT |  |
0.383 | ||
| ENC000826 |  |
0.753 | D06GCK |  |
0.382 | ||
| ENC002759 |  |
0.753 | D0Q9ON |  |
0.356 | ||
| ENC002452 |  |
0.742 | D0J7RK |  |
0.354 | ||
| ENC002776 |  |
0.703 | D06KYN |  |
0.343 | ||
| ENC002858 |  |
0.687 | D0U3YB |  |
0.333 | ||
| ENC005870 |  |
0.686 | D07MGA |  |
0.330 | ||
| ENC005871 |  |
0.686 | D0AZ8C |  |
0.328 | ||
| ENC002758 |  |
0.670 | D06TJJ |  |
0.297 | ||