NPs Basic Information
|
Name |
Citreothiopyrane A
|
| Molecular Formula | C9H12O2S | |
| IUPAC Name* |
5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one
|
|
| SMILES |
CC1CC(=O)C(=C(S1)C)C(=O)C
|
|
| InChI |
InChI=1S/C9H12O2S/c1-5-4-8(11)9(6(2)10)7(3)12-5/h5H,4H2,1-3H3
|
|
| InChIKey |
LFEVFDAFSDDIHB-UHFFFAOYSA-N
|
|
| Synonyms |
Citreothiopyrane A
|
|
| CAS | NA | |
| PubChem CID | 10583638 | |
| 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: | 184.26 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.587 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.369 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.164 | Plasma Protein Binding (PPB): | 85.54% |
| Volume Distribution (VD): | 1.139 | Fu: | 15.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.95 | CYP1A2-substrate: | 0.785 |
| CYP2C19-inhibitor: | 0.616 | CYP2C19-substrate: | 0.793 |
| CYP2C9-inhibitor: | 0.142 | CYP2C9-substrate: | 0.451 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.265 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.282 |
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ADMET: Excretion
| Clearance (CL): | 7.8 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.506 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.837 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.682 | Carcinogencity: | 0.782 |
| Eye Corrosion: | 0.038 | Eye Irritation: | 0.318 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC005387 |  |
0.314 | D0H6VY |  |
0.218 | ||
| ENC002807 |  |
0.314 | D0Z8SF |  |
0.208 | ||
| ENC001082 |  |
0.304 | D05OQJ |  |
0.204 | ||
| ENC000194 |  |
0.277 | D0K7LU |  |
0.194 | ||
| ENC002751 |  |
0.275 | D0H0BG |  |
0.186 | ||
| ENC004514 |  |
0.260 | D02IIW |  |
0.186 | ||
| ENC004903 |  |
0.250 | D0CT4D |  |
0.183 | ||
| ENC001837 |  |
0.250 | D04GJN |  |
0.179 | ||
| ENC002815 |  |
0.241 | D0S8LV |  |
0.177 | ||
| ENC001043 |  |
0.241 | D0H1QY |  |
0.176 | ||