NPs Basic Information
|
Name |
macrophic acid
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoicacid
|
|
| SMILES |
COc1c(C)c(C=CC(=O)O)oc(=O)c1C
|
|
| InChI |
InChI=1S/C11H12O5/c1-6-8(4-5-9(12)13)16-11(14)7(2)10(6)15-3/h4-5H,1-3H3,(H,12,13)/b5-4+
|
|
| InChIKey |
FHQHSPYLIZRPEF-SNAWJCMRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 224.21 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.736 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.057 |
| Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.573 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.066 | Plasma Protein Binding (PPB): | 87.96% |
| Volume Distribution (VD): | 0.387 | Fu: | 11.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.103 | CYP1A2-substrate: | 0.814 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.059 | CYP2C9-substrate: | 0.46 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.169 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 1.734 | Half-life (T1/2): | 0.853 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.951 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.797 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.902 | Carcinogencity: | 0.808 |
| Eye Corrosion: | 0.067 | Eye Irritation: | 0.169 |
| Respiratory Toxicity: | 0.043 |
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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 | ||
| ENC005875 |  |
0.706 | D05QDC |  |
0.309 | ||
| ENC004859 |  |
0.431 | D0B1IP |  |
0.244 | ||
| ENC001651 |  |
0.431 | D0V9EN |  |
0.242 | ||
| ENC003261 |  |
0.424 | D0G4KG |  |
0.234 | ||
| ENC004139 |  |
0.404 | D0E6OC |  |
0.225 | ||
| ENC005874 |  |
0.403 | D0L5FY |  |
0.220 | ||
| ENC001919 |  |
0.367 | D04FBR |  |
0.217 | ||
| ENC005876 |  |
0.346 | D01ZJK |  |
0.217 | ||
| ENC001776 |  |
0.344 | D08SKH |  |
0.205 | ||
| ENC005955 |  |
0.344 | D07JGT |  |
0.205 | ||