NPs Basic Information
|
Name |
Hillone
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
2,2,6,6,8,8-hexamethylchromene-5,7-dione
|
|
| SMILES |
CC1(C=CC2=C(O1)C(C(=O)C(C2=O)(C)C)(C)C)C
|
|
| InChI |
InChI=1S/C15H20O3/c1-13(2)8-7-9-10(16)14(3,4)12(17)15(5,6)11(9)18-13/h7-8H,1-6H3
|
|
| InChIKey |
YZAAUZMWCZGKMQ-UHFFFAOYSA-N
|
|
| Synonyms |
Hillone
|
|
| CAS | NA | |
| PubChem CID | 85714133 | |
| 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: | 248.32 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.615 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.79 | MDCK Permeability: | 0.00002760 |
| Pgp-inhibitor: | 0.949 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.12 | 20% Bioavailability (F20%): | 0.823 |
| 30% Bioavailability (F30%): | 0.158 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 81.25% |
| Volume Distribution (VD): | 2.14 | Fu: | 18.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.08 | CYP1A2-substrate: | 0.623 |
| CYP2C19-inhibitor: | 0.554 | CYP2C19-substrate: | 0.859 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.19 |
| CYP2D6-inhibitor: | 0.312 | CYP2D6-substrate: | 0.109 |
| CYP3A4-inhibitor: | 0.286 | CYP3A4-substrate: | 0.87 |
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ADMET: Excretion
| Clearance (CL): | 3.737 | Half-life (T1/2): | 0.567 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.84 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.169 | Maximum Recommended Daily Dose: | 0.081 |
| Skin Sensitization: | 0.256 | Carcinogencity: | 0.927 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.109 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC002344 |  |
0.343 | D0U4VT |  |
0.246 | ||
| ENC003376 |  |
0.294 | D0K7LU |  |
0.234 | ||
| ENC003409 |  |
0.289 | D0C7JF |  |
0.213 | ||
| ENC001370 |  |
0.286 | D09JBP |  |
0.213 | ||
| ENC004604 |  |
0.280 | D0D2VS |  |
0.202 | ||
| ENC005317 |  |
0.280 | D0D2TN |  |
0.202 | ||
| ENC005189 |  |
0.280 | D02JNM |  |
0.196 | ||
| ENC003565 |  |
0.269 | D0C1SF |  |
0.194 | ||
| ENC003383 |  |
0.266 | D0I5DS |  |
0.190 | ||
| ENC004072 |  |
0.265 | D0W7RJ |  |
0.190 | ||