NPs Basic Information
|
Name |
oryzaein D
|
| Molecular Formula | C16H20O4 | |
| IUPAC Name* |
4-[3-(hydroxymethyl)-6-methoxy-1H-isochromen-5-yl]-2-methylbut-2-en-1-ol
|
|
| SMILES |
COc1ccc2c(c1CC=C(C)CO)C=C(CO)OC2
|
|
| InChI |
InChI=1S/C16H20O4/c1-11(8-17)3-5-14-15-7-13(9-18)20-10-12(15)4-6-16(14)19-2/h3-4,6-7,17-18H,5,8-10H2,1-2H3/b11-3-
|
|
| InChIKey |
RDSHQGXFXNJADT-JYOAFUTRSA-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: | 276.33 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.812 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.539 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.141 | Pgp-substrate: | 0.065 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.441 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.818 | Plasma Protein Binding (PPB): | 84.63% |
| Volume Distribution (VD): | 1.915 | Fu: | 12.00% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.771 | CYP1A2-substrate: | 0.43 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.363 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.626 |
| CYP3A4-inhibitor: | 0.107 | CYP3A4-substrate: | 0.292 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.149 | Half-life (T1/2): | 0.923 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.78 |
| Drug-inuced Liver Injury (DILI): | 0.78 | AMES Toxicity: | 0.968 |
| Rat Oral Acute Toxicity: | 0.127 | Maximum Recommended Daily Dose: | 0.861 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.723 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.637 |
| Respiratory Toxicity: | 0.901 |
——————————————————————————————————————————
*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 | ||
| ENC005944 |  |
0.582 | D0E9CD |  |
0.246 | ||
| ENC006000 |  |
0.535 | D02XJY |  |
0.235 | ||
| ENC006001 |  |
0.486 | D0Q9ON |  |
0.235 | ||
| ENC004467 |  |
0.485 | D0R9VR |  |
0.234 | ||
| ENC005943 |  |
0.385 | D05GPO |  |
0.233 | ||
| ENC004091 |  |
0.338 | D04FBR |  |
0.233 | ||
| ENC004305 |  |
0.333 | D03DIG |  |
0.227 | ||
| ENC006038 |  |
0.316 | D03SKD |  |
0.222 | ||
| ENC001104 |  |
0.311 | D06FES |  |
0.219 | ||
| ENC004183 |  |
0.310 | D07MGA |  |
0.219 | ||