NPs Basic Information
|
Name |
oryzaein A
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
7-hydroxy-5-(3-hydroxypropyl)-3-(2-oxopropyl)isochromen-1-one
|
|
| SMILES |
CC(=O)Cc1cc2c(CCCO)cc(O)cc2c(=O)o1
|
|
| InChI |
InChI=1S/C15H16O5/c1-9(17)5-12-8-13-10(3-2-4-16)6-11(18)7-14(13)15(19)20-12/h6-8,16,18H,2-5H2,1H3
|
|
| InChIKey |
AZQSCBPZVGWAOB-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: | 276.29 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.873 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.753 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.941 |
| 30% Bioavailability (F30%): | 0.59 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.061 | Plasma Protein Binding (PPB): | 45.31% |
| Volume Distribution (VD): | 0.679 | Fu: | 58.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.553 |
| CYP2C19-inhibitor: | 0.157 | CYP2C19-substrate: | 0.076 |
| CYP2C9-inhibitor: | 0.164 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.577 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.169 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.95 | Half-life (T1/2): | 0.868 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.625 |
| Drug-inuced Liver Injury (DILI): | 0.85 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.351 | Maximum Recommended Daily Dose: | 0.562 |
| Skin Sensitization: | 0.547 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.149 |
| Respiratory Toxicity: | 0.044 |
——————————————————————————————————————————
*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 | ||
| ENC005179 |  |
0.464 | D06FVX |  |
0.280 | ||
| ENC001618 |  |
0.464 | D0E3OF |  |
0.250 | ||
| ENC004995 |  |
0.416 | D0G5UB |  |
0.237 | ||
| ENC002320 |  |
0.416 | D05HFY |  |
0.233 | ||
| ENC005178 |  |
0.409 | D0O1UZ |  |
0.229 | ||
| ENC001951 |  |
0.371 | D04AIT |  |
0.228 | ||
| ENC003365 |  |
0.371 | D07UXP |  |
0.227 | ||
| ENC004142 |  |
0.368 | D0K8KX |  |
0.223 | ||
| ENC004057 |  |
0.360 | D04VKS |  |
0.221 | ||
| ENC005631 |  |
0.359 | D0Z3DY |  |
0.221 | ||