NPs Basic Information
|
Name |
Setosol
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
4-methoxy-2,8-dimethyl-1-benzoxonine-6,10,11-triol
|
|
| SMILES |
CC1=CC(=C(C2=C1C=C(C=C(C=C(O2)C)OC)O)O)O
|
|
| InChI |
InChI=1S/C15H16O5/c1-8-4-13(17)14(18)15-12(8)7-10(16)6-11(19-3)5-9(2)20-15/h4-7,16-18H,1-3H3
|
|
| InChIKey |
MVWNYMTYKBWPHR-UHFFFAOYSA-N
|
|
| Synonyms |
Setosol
|
|
| CAS | NA | |
| PubChem CID | 101663798 | |
| 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: | 276.28 | ALogp: | 3.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.966 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.95 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.721 |
| 30% Bioavailability (F30%): | 0.569 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 97.45% |
| Volume Distribution (VD): | 0.579 | Fu: | 5.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.941 |
| CYP2C19-inhibitor: | 0.329 | CYP2C19-substrate: | 0.119 |
| CYP2C9-inhibitor: | 0.458 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.715 | CYP2D6-substrate: | 0.899 |
| CYP3A4-inhibitor: | 0.255 | CYP3A4-substrate: | 0.268 |
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ADMET: Excretion
| Clearance (CL): | 13.63 | Half-life (T1/2): | 0.903 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.154 |
| Rat Oral Acute Toxicity: | 0.245 | Maximum Recommended Daily Dose: | 0.936 |
| Skin Sensitization: | 0.916 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.395 |
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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 | ||
| ENC002516 |  |
0.542 | D0FA2O |  |
0.403 | ||
| ENC005122 |  |
0.521 | D07MGA |  |
0.337 | ||
| ENC005647 |  |
0.521 | D0G4KG |  |
0.321 | ||
| ENC005123 |  |
0.500 | D04AIT |  |
0.318 | ||
| ENC005808 |  |
0.493 | D0K8KX |  |
0.310 | ||
| ENC005191 |  |
0.493 | D06GCK |  |
0.309 | ||
| ENC004846 |  |
0.493 | D07EXH |  |
0.279 | ||
| ENC001653 |  |
0.493 | D04UTT |  |
0.257 | ||
| ENC000979 |  |
0.493 | D01XNB |  |
0.247 | ||
| ENC003724 |  |
0.486 | D0C6DT |  |
0.247 | ||