NPs Basic Information
|
Name |
fungerin A
|
| Molecular Formula | C13H20N2O4 | |
| IUPAC Name* |
methyl4-formamido-7-methyl-4-(methylcarbamoyl)octa-2,6-dienoate
|
|
| SMILES |
CNC(=O)C(C=CC(=O)OC)(CC=C(C)C)NC=O
|
|
| InChI |
InChI=1S/C13H20N2O4/c1-10(2)5-7-13(15-9-16,12(18)14-3)8-6-11(17)19-4/h5-6,8-9H,7H2,1-4H3,(H,14,18)(H,15,16)/b8-6+/t13-/m1/s1
|
|
| InChIKey |
PSJRXRXBHGGIQQ-STMXVASLSA-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: | 268.31 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.308 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.208 | MDCK Permeability: | 0.00008110 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.543 | 20% Bioavailability (F20%): | 0.786 |
| 30% Bioavailability (F30%): | 0.721 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 30.15% |
| Volume Distribution (VD): | 1.185 | Fu: | 66.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.673 |
| CYP2C19-inhibitor: | 0.163 | CYP2C19-substrate: | 0.176 |
| CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 4.494 | Half-life (T1/2): | 0.889 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.376 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.749 |
| Skin Sensitization: | 0.111 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.179 |
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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 | ||
| ENC001719 |  |
0.355 | D0A7MY |  |
0.288 | ||
| ENC001720 |  |
0.355 | D0M1PQ |  |
0.226 | ||
| ENC005662 |  |
0.351 | D0FG6M |  |
0.216 | ||
| ENC001977 |  |
0.333 | D0Q6DX |  |
0.203 | ||
| ENC005873 |  |
0.313 | D0B1IP |  |
0.200 | ||
| ENC003853 |  |
0.304 | D09XWD |  |
0.198 | ||
| ENC003854 |  |
0.304 | D06BLQ |  |
0.193 | ||
| ENC005654 |  |
0.300 | D0I5HV |  |
0.188 | ||
| ENC005653 |  |
0.295 | D05QDC |  |
0.188 | ||
| ENC005650 |  |
0.280 | D05XQE |  |
0.183 | ||