NPs Basic Information
|
Name |
Diorcinol C
|
| Molecular Formula | C20H26O5 | |
| IUPAC Name* |
4-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-3-(3-hydroxy-5-methylphenoxy)-5-methylphenol
|
|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)C[C@@H](C(C)(C)OC)O)O
|
|
| InChI |
InChI=1S/C20H26O5/c1-12-6-14(21)9-16(7-12)25-18-10-15(22)8-13(2)17(18)11-19(23)20(3,4)24-5/h6-10,19,21-23H,11H2,1-5H3/t19-/m0/s1
|
|
| InChIKey |
ZOZHZQKDUWWZSW-IBGZPJMESA-N
|
|
| Synonyms |
Diorcinol C
|
|
| CAS | NA | |
| PubChem CID | 72696569 | |
| 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: | 346.4 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.717 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.983 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.096 | Pgp-substrate: | 0.898 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 0.831 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.051 | Plasma Protein Binding (PPB): | 94.04% |
| Volume Distribution (VD): | 0.516 | Fu: | 4.27% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.857 | CYP1A2-substrate: | 0.45 |
| CYP2C19-inhibitor: | 0.269 | CYP2C19-substrate: | 0.399 |
| CYP2C9-inhibitor: | 0.206 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.899 | CYP2D6-substrate: | 0.885 |
| CYP3A4-inhibitor: | 0.27 | CYP3A4-substrate: | 0.473 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.342 | Half-life (T1/2): | 0.882 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.201 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.75 | Maximum Recommended Daily Dose: | 0.972 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.097 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.228 |
| Respiratory Toxicity: | 0.912 |
——————————————————————————————————————————
*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 | ||
| ENC004164 |  |
0.819 | D0M8RC |  |
0.329 | ||
| ENC002962 |  |
0.819 | D02UFG |  |
0.274 | ||
| ENC005185 |  |
0.718 | D04UTT |  |
0.272 | ||
| ENC003608 |  |
0.716 | D04XEG |  |
0.267 | ||
| ENC003317 |  |
0.697 | D09EBS |  |
0.255 | ||
| ENC002965 |  |
0.633 | D07MGA |  |
0.255 | ||
| ENC002964 |  |
0.628 | D0Y4DY |  |
0.247 | ||
| ENC004163 |  |
0.590 | D07EXH |  |
0.247 | ||
| ENC004152 |  |
0.548 | D01SAT |  |
0.243 | ||
| ENC000979 |  |
0.506 | D06RUL |  |
0.238 | ||