NPs Basic Information
|
Name |
7-O-acetyl kojic acid
|
| Molecular Formula | C9H10O4 | |
| IUPAC Name* |
(5-hydroxy-4-methylidenepyran-2-yl)methylacetate
|
|
| SMILES |
C=C1C=C(COC(C)=O)OC=C1O
|
|
| InChI |
InChI=1S/C9H10O4/c1-6-3-8(4-12-7(2)10)13-5-9(6)11/h3,5,11H,1,4H2,2H3
|
|
| InChIKey |
VDEDPTCVSKVSML-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: | 182.17 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.515 | MDCK Permeability: | 0.00006540 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.542 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 57.88% |
| Volume Distribution (VD): | 0.926 | Fu: | 64.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.437 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.091 | CYP2C19-substrate: | 0.283 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.078 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.244 |
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ADMET: Excretion
| Clearance (CL): | 5.713 | Half-life (T1/2): | 0.92 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.905 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.984 |
| Rat Oral Acute Toxicity: | 0.944 | Maximum Recommended Daily Dose: | 0.317 |
| Skin Sensitization: | 0.871 | Carcinogencity: | 0.742 |
| Eye Corrosion: | 0.918 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.897 |
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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 | ||
| ENC004766 |  |
0.400 | D0U0OT |  |
0.210 | ||
| ENC003614 |  |
0.346 | D0Y6KO |  |
0.209 | ||
| ENC005611 |  |
0.339 | D0GY5Z |  |
0.207 | ||
| ENC000308 |  |
0.294 | D0U5QK |  |
0.204 | ||
| ENC003374 |  |
0.291 | D01PLN |  |
0.202 | ||
| ENC001422 |  |
0.291 | D0Q9HF |  |
0.200 | ||
| ENC004303 |  |
0.290 | D01ZEC |  |
0.198 | ||
| ENC005903 |  |
0.278 | D0BA6T |  |
0.194 | ||
| ENC006096 |  |
0.273 | D0Q8ZX |  |
0.193 | ||
| ENC000377 |  |
0.262 | D07WZH |  |
0.191 | ||