NPs Basic Information
|
Name |
Allantopyrone A
|
| Molecular Formula | C17H20O7 | |
| IUPAC Name* |
[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate
|
|
| SMILES |
C/C=C/C=C\C(=O)OCC1=C(C(=C(OC1=O)/C=C/CO)CO)OC
|
|
| InChI |
InChI=1S/C17H20O7/c1-3-4-5-8-15(20)23-11-13-16(22-2)12(10-19)14(7-6-9-18)24-17(13)21/h3-8,18-19H,9-11H2,1-2H3/b4-3+,7-6+,8-5-
|
|
| InChIKey |
UOMAGVHZSLPVJJ-RLBCQOATSA-N
|
|
| Synonyms |
Allantopyrone A
|
|
| CAS | NA | |
| PubChem CID | 46704283 | |
| 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: | 336.3 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.423 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.816 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.094 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 56.24% |
| Volume Distribution (VD): | 0.485 | Fu: | 36.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.768 | CYP1A2-substrate: | 0.549 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.348 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.821 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.465 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.224 |
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ADMET: Excretion
| Clearance (CL): | 5.347 | Half-life (T1/2): | 0.959 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.976 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.848 |
| Rat Oral Acute Toxicity: | 0.98 | Maximum Recommended Daily Dose: | 0.883 |
| Skin Sensitization: | 0.816 | Carcinogencity: | 0.852 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.736 |
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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 | ||
| ENC004859 |  |
0.560 | D0B1IP |  |
0.236 | ||
| ENC001651 |  |
0.560 | D05QDC |  |
0.215 | ||
| ENC005874 |  |
0.506 | D04FBR |  |
0.205 | ||
| ENC005875 |  |
0.442 | D0YH0N |  |
0.196 | ||
| ENC005876 |  |
0.415 | D0FG6M |  |
0.180 | ||
| ENC005877 |  |
0.333 | D0E6OC |  |
0.177 | ||
| ENC001463 |  |
0.329 | D0WY9N |  |
0.176 | ||
| ENC003891 |  |
0.315 | D0S7WX |  |
0.171 | ||
| ENC003737 |  |
0.293 | D06BLQ |  |
0.170 | ||
| ENC003971 |  |
0.293 | D03ZFG |  |
0.170 | ||