NPs Basic Information
|
Name |
4‐Hydroxykigelin
|
| Molecular Formula | C12H14O6 | |
| IUPAC Name* |
4,8-dihydroxy-6,7-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
COc1cc2c(c(O)c1OC)C(=O)OC(C)C2O
|
|
| InChI |
InChI=1S/C12H14O6/c1-5-9(13)6-4-7(16-2)11(17-3)10(14)8(6)12(15)18-5/h4-5,9,13-14H,1-3H3
|
|
| InChIKey |
NSZHOBUSXAHPMT-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: | 254.24 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.017 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.959 | Plasma Protein Binding (PPB): | 53.98% |
| Volume Distribution (VD): | 0.867 | Fu: | 24.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.308 | CYP1A2-substrate: | 0.941 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.704 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.413 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.323 |
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ADMET: Excretion
| Clearance (CL): | 7.589 | Half-life (T1/2): | 0.82 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.67 | AMES Toxicity: | 0.055 |
| Rat Oral Acute Toxicity: | 0.081 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.104 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.057 |
| Respiratory Toxicity: | 0.215 |
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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 | ||
| ENC004992 |  |
0.745 | D0L1JW |  |
0.320 | ||
| ENC004991 |  |
0.579 | D06GCK |  |
0.315 | ||
| ENC002669 |  |
0.569 | D04TDQ |  |
0.304 | ||
| ENC003705 |  |
0.563 | D0D4HN |  |
0.304 | ||
| ENC002513 |  |
0.563 | D0C1SF |  |
0.284 | ||
| ENC002512 |  |
0.563 | D02LZB |  |
0.281 | ||
| ENC005388 |  |
0.563 | D0G4KG |  |
0.278 | ||
| ENC002527 |  |
0.563 | D09PJX |  |
0.273 | ||
| ENC003791 |  |
0.563 | D07MGA |  |
0.267 | ||
| ENC003801 |  |
0.557 | D09DHY |  |
0.267 | ||