NPs Basic Information
|
Name |
Lateropyrone
|
| Molecular Formula | C15H10O8 | |
| IUPAC Name* |
methyl 5,9-dihydroxy-2-methyl-4,6-dioxopyrano[3,4-g]chromene-8-carboxylate
|
|
| SMILES |
CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)OC(=C3O)C(=O)OC
|
|
| InChI |
InChI=1S/C15H10O8/c1-5-3-7(16)10-8(22-5)4-6-9(12(10)18)14(19)23-13(11(6)17)15(20)21-2/h3-4,17-18H,1-2H3
|
|
| InChIKey |
JSQAILNRMPHAGO-UHFFFAOYSA-N
|
|
| Synonyms |
Lateropyrone; Avenacein Y; 93752-78-4; CHEMBL3086843; DTXSID30239563; ZINC6069573
|
|
| CAS | 93752-78-4 | |
| PubChem CID | 54692970 | |
| ChEMBL ID | CHEMBL3086843 |
*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: | 318.23 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.952 | MDCK Permeability: | 0.00003420 |
| Pgp-inhibitor: | 0.328 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.339 | 20% Bioavailability (F20%): | 0.045 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 71.10% |
| Volume Distribution (VD): | 0.82 | Fu: | 20.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.108 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.493 | CYP2C9-substrate: | 0.819 |
| CYP2D6-inhibitor: | 0.516 | CYP2D6-substrate: | 0.204 |
| CYP3A4-inhibitor: | 0.3 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 1.204 | Half-life (T1/2): | 0.767 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.189 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.109 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.396 |
| Skin Sensitization: | 0.512 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.585 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC001518 |  |
0.478 | D06GCK |  |
0.337 | ||
| ENC003878 |  |
0.461 | D0G4KG |  |
0.322 | ||
| ENC002207 |  |
0.459 | D0O6KE |  |
0.291 | ||
| ENC004732 |  |
0.459 | D0FA2O |  |
0.282 | ||
| ENC001495 |  |
0.458 | D02TJS |  |
0.279 | ||
| ENC000962 |  |
0.446 | D04AIT |  |
0.277 | ||
| ENC001417 |  |
0.423 | D0K8KX |  |
0.271 | ||
| ENC005932 |  |
0.421 | D0G7IY |  |
0.266 | ||
| ENC006031 |  |
0.419 | D06NSS |  |
0.266 | ||
| ENC002462 |  |
0.419 | D06FVX |  |
0.262 | ||