NPs Basic Information
|
Name |
Kanzakiflavone 1
|
| Molecular Formula | C17H12O7 | |
| IUPAC Name* |
4,9-dihydroxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
|
|
| SMILES |
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C4=C(C(=C3O2)O)OCO4)O
|
|
| InChI |
InChI=1S/C17H12O7/c1-21-9-4-2-8(3-5-9)11-6-10(18)12-13(19)16-17(23-7-22-16)14(20)15(12)24-11/h2-6,19-20H,7H2,1H3
|
|
| InChIKey |
ZVMXYXZXCSMOLC-UHFFFAOYSA-N
|
|
| Synonyms |
Kanzakiflavone 1; Kanzakiflavone-1; LMPK12111452; 59870-76-7
|
|
| CAS | NA | |
| PubChem CID | 44258636 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 328.27 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.756 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.035 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 91.60% |
| Volume Distribution (VD): | 0.66 | Fu: | 9.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.953 | CYP1A2-substrate: | 0.425 |
| CYP2C19-inhibitor: | 0.879 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.83 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.596 | CYP2D6-substrate: | 0.793 |
| CYP3A4-inhibitor: | 0.611 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 4.867 | Half-life (T1/2): | 0.286 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.151 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.549 |
| Rat Oral Acute Toxicity: | 0.24 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.572 | Carcinogencity: | 0.842 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.414 |
| Respiratory Toxicity: | 0.218 |
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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 | ||
| ENC001573 |  |
0.483 | D06GCK |  |
0.398 | ||
| ENC002626 |  |
0.453 | D04AIT |  |
0.355 | ||
| ENC001751 |  |
0.411 | D04UTT |  |
0.315 | ||
| ENC001533 |  |
0.409 | D0K8KX |  |
0.306 | ||
| ENC002205 |  |
0.357 | D08SKH |  |
0.281 | ||
| ENC001772 |  |
0.356 | D0T3NB |  |
0.279 | ||
| ENC001534 |  |
0.355 | D07MGA |  |
0.277 | ||
| ENC001532 |  |
0.354 | D02TJS |  |
0.275 | ||
| ENC001405 |  |
0.353 | D0G4KG |  |
0.274 | ||
| ENC001771 |  |
0.351 | D09WKB |  |
0.271 | ||