NPs Basic Information
|
Name |
(R,3E,5E)-1-(3,5-dihydroxy-2,4-dimethylphenyl)-1-hydroxyhepta-3,5-dien-2-one
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
1-(3,5-dihydroxy-2,4-dimethylphenyl)-1-hydroxyhepta-3,5-dien-2-one
|
|
| SMILES |
CC=CC=CC(=O)C(O)c1cc(O)c(C)c(O)c1C
|
|
| InChI |
InChI=1S/C15H18O4/c1-4-5-6-7-12(16)15(19)11-8-13(17)10(3)14(18)9(11)2/h4-8,15,17-19H,1-3H3/b5-4+,7-6+/t15-/m1/s1
|
|
| InChIKey |
RXJBPAQKYLRPKA-QSDLXZDYSA-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: | 262.3 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.575 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.662 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.006 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.182 | Plasma Protein Binding (PPB): | 98.77% |
| Volume Distribution (VD): | 0.496 | Fu: | 1.34% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.822 |
| CYP2C19-inhibitor: | 0.397 | CYP2C19-substrate: | 0.085 |
| CYP2C9-inhibitor: | 0.399 | CYP2C9-substrate: | 0.691 |
| CYP2D6-inhibitor: | 0.665 | CYP2D6-substrate: | 0.262 |
| CYP3A4-inhibitor: | 0.252 | CYP3A4-substrate: | 0.192 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.021 | Half-life (T1/2): | 0.831 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.037 |
| Drug-inuced Liver Injury (DILI): | 0.274 | AMES Toxicity: | 0.654 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.342 |
| Skin Sensitization: | 0.805 | Carcinogencity: | 0.678 |
| Eye Corrosion: | 0.254 | Eye Irritation: | 0.953 |
| Respiratory Toxicity: | 0.242 |
——————————————————————————————————————————
*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 | ||
| ENC005052 |  |
0.746 | D05QDC |  |
0.267 | ||
| ENC001748 |  |
0.532 | D0V9EN |  |
0.250 | ||
| ENC002528 |  |
0.508 | D0B1IP |  |
0.237 | ||
| ENC002336 |  |
0.418 | D0L5FY |  |
0.227 | ||
| ENC005230 |  |
0.418 | D0I3RO |  |
0.219 | ||
| ENC004879 |  |
0.413 | D06GIP |  |
0.215 | ||
| ENC004049 |  |
0.412 | D0Y7PG |  |
0.209 | ||
| ENC001445 |  |
0.407 | D08HVR |  |
0.208 | ||
| ENC004624 |  |
0.400 | D0BA6T |  |
0.203 | ||
| ENC002196 |  |
0.386 | D08HUC |  |
0.203 | ||