NPs Basic Information
|
Name |
macrocarpon C
|
| Molecular Formula | C13H12O4 | |
| IUPAC Name* |
2-[(3,5-dihydroxyphenyl)methyl]-6-methylpyran-4-one
|
|
| SMILES |
Cc1cc(=O)cc(Cc2cc(O)cc(O)c2)o1
|
|
| InChI |
InChI=1S/C13H12O4/c1-8-2-10(14)7-13(17-8)5-9-3-11(15)6-12(16)4-9/h2-4,6-7,15-16H,5H2,1H3
|
|
| InChIKey |
NRHPLXVYFGEACJ-UHFFFAOYSA-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: | 232.23 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.834 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.536 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 86.68% |
| Volume Distribution (VD): | 0.51 | Fu: | 9.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.868 | CYP1A2-substrate: | 0.585 |
| CYP2C19-inhibitor: | 0.494 | CYP2C19-substrate: | 0.078 |
| CYP2C9-inhibitor: | 0.442 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.542 | CYP2D6-substrate: | 0.87 |
| CYP3A4-inhibitor: | 0.368 | CYP3A4-substrate: | 0.471 |
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ADMET: Excretion
| Clearance (CL): | 10.882 | Half-life (T1/2): | 0.841 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.591 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.777 |
| Skin Sensitization: | 0.884 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.058 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.126 |
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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 | ||
| ENC004676 |  |
0.441 | D07EXH |  |
0.340 | ||
| ENC001542 |  |
0.441 | D04AIT |  |
0.313 | ||
| ENC005370 |  |
0.441 | D04XEG |  |
0.301 | ||
| ENC005631 |  |
0.436 | D02UFG |  |
0.299 | ||
| ENC003365 |  |
0.419 | D0M8RC |  |
0.290 | ||
| ENC003024 |  |
0.411 | D0K8KX |  |
0.289 | ||
| ENC003305 |  |
0.409 | D07MGA |  |
0.286 | ||
| ENC001652 |  |
0.394 | D0FA2O |  |
0.270 | ||
| ENC001574 |  |
0.394 | D06GCK |  |
0.247 | ||
| ENC005178 |  |
0.393 | D0Y7PG |  |
0.247 | ||