NPs Basic Information
|
Name |
Sohirnone A
|
| Molecular Formula | C13H16O3 | |
| IUPAC Name* |
(E)-1-(2,4-dihydroxy-5-methylphenyl)hex-4-en-1-one
|
|
| SMILES |
C/C=C/CCC(=O)C1=C(C=C(C(=C1)C)O)O
|
|
| InChI |
InChI=1S/C13H16O3/c1-3-4-5-6-11(14)10-7-9(2)12(15)8-13(10)16/h3-4,7-8,15-16H,5-6H2,1-2H3/b4-3+
|
|
| InChIKey |
PZLKKLWFFFEJHP-ONEGZZNKSA-N
|
|
| Synonyms |
SOHIRNONE A; CHEMBL443858; DTXSID401318125; (E)-1-(2,4-dihydroxy-5-methylphenyl)hex-4-en-1-one; 859155-90-1
|
|
| CAS | 859155-90-1 | |
| PubChem CID | 11390386 | |
| ChEMBL ID | CHEMBL443858 |
*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: | 220.26 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.6 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.59 |
| 30% Bioavailability (F30%): | 0.44 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 97.97% |
| Volume Distribution (VD): | 0.343 | Fu: | 1.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.888 | CYP1A2-substrate: | 0.872 |
| CYP2C19-inhibitor: | 0.472 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.407 | CYP2C9-substrate: | 0.888 |
| CYP2D6-inhibitor: | 0.841 | CYP2D6-substrate: | 0.807 |
| CYP3A4-inhibitor: | 0.173 | CYP3A4-substrate: | 0.186 |
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ADMET: Excretion
| Clearance (CL): | 9.317 | Half-life (T1/2): | 0.835 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.181 |
| Rat Oral Acute Toxicity: | 0.083 | Maximum Recommended Daily Dose: | 0.671 |
| Skin Sensitization: | 0.77 | Carcinogencity: | 0.302 |
| Eye Corrosion: | 0.079 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.27 |
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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 | ||
| ENC005697 |  |
0.579 | D0V9EN |  |
0.279 | ||
| ENC004879 |  |
0.390 | D0Y6KO |  |
0.271 | ||
| ENC004050 |  |
0.369 | D01WJL |  |
0.263 | ||
| ENC001748 |  |
0.354 | D0J1VY |  |
0.263 | ||
| ENC000729 |  |
0.351 | D0BA6T |  |
0.262 | ||
| ENC005752 |  |
0.351 | D0U0OT |  |
0.258 | ||
| ENC000674 |  |
0.345 | D0U5CE |  |
0.253 | ||
| ENC002913 |  |
0.345 | D03LGG |  |
0.253 | ||
| ENC004205 |  |
0.338 | D08HVR |  |
0.250 | ||
| ENC001498 |  |
0.333 | D0P7JZ |  |
0.250 | ||