NPs Basic Information
|
Name |
Flavipin
|
| Molecular Formula | C9H8O5 | |
| IUPAC Name* |
3,4,5-trihydroxy-6-methylphthalaldehyde
|
|
| SMILES |
CC1=C(C(=C(C(=C1O)O)O)C=O)C=O
|
|
| InChI |
InChI=1S/C9H8O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h2-3,12-14H,1H3
|
|
| InChIKey |
COJARPHAKVBMFD-UHFFFAOYSA-N
|
|
| Synonyms |
Flavipin; DTXSID50197479; HY-N10295; CS-0373679
|
|
| CAS | 483-53-4 | |
| PubChem CID | 3083587 | |
| 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: | 196.16 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.487 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.222 | MDCK Permeability: | 0.00000315 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.661 |
| 30% Bioavailability (F30%): | 0.848 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 92.93% |
| Volume Distribution (VD): | 0.684 | Fu: | 4.11% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.132 | CYP1A2-substrate: | 0.075 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.344 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.166 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.072 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.563 | Half-life (T1/2): | 0.906 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.485 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.647 |
| Skin Sensitization: | 0.839 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.987 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.954 |
——————————————————————————————————————————
*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 | ||
| ENC002123 |  |
0.479 | D06JGH |  |
0.300 | ||
| ENC003354 |  |
0.407 | D0Y7PG |  |
0.200 | ||
| ENC003016 |  |
0.404 | D07MUN |  |
0.190 | ||
| ENC004506 |  |
0.404 | D0V9EN |  |
0.183 | ||
| ENC002023 |  |
0.404 | D0WY9N |  |
0.181 | ||
| ENC004984 |  |
0.404 | D0YH0N |  |
0.179 | ||
| ENC001359 |  |
0.396 | D0E9CD |  |
0.179 | ||
| ENC002071 |  |
0.392 | D07EXH |  |
0.176 | ||
| ENC005415 |  |
0.392 | D0K8KX |  |
0.171 | ||
| ENC004924 |  |
0.389 | D0N0OU |  |
0.170 | ||