NPs Basic Information
|
Name |
Atransfusarin
|
| Molecular Formula | C13H18N2O4 | |
| IUPAC Name* |
methyl 2-[[5-[(3S)-3-hydroxybutyl]pyridine-2-carbonyl]amino]acetate
|
|
| SMILES |
C[C@@H](CCC1=CN=C(C=C1)C(=O)NCC(=O)OC)O
|
|
| InChI |
InChI=1S/C13H18N2O4/c1-9(16)3-4-10-5-6-11(14-7-10)13(18)15-8-12(17)19-2/h5-7,9,16H,3-4,8H2,1-2H3,(H,15,18)/t9-/m0/s1
|
|
| InChIKey |
AFHZRVUWHGTZOB-VIFPVBQESA-N
|
|
| Synonyms |
Atransfusarin
|
|
| CAS | NA | |
| PubChem CID | 146683511 | |
| 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: | 266.29 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.74 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00000944 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.327 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.421 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.641 | Plasma Protein Binding (PPB): | 23.41% |
| Volume Distribution (VD): | 0.837 | Fu: | 72.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.146 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.237 | CYP2C19-substrate: | 0.15 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.482 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.501 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 8.116 | Half-life (T1/2): | 0.797 |
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ADMET: Toxicity
| hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.207 |
| Drug-inuced Liver Injury (DILI): | 0.169 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.782 |
| Skin Sensitization: | 0.145 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC002111 |  |
0.579 | D03XTC |  |
0.341 | ||
| ENC004036 |  |
0.443 | D01MML |  |
0.284 | ||
| ENC004035 |  |
0.443 | D01UXC |  |
0.284 | ||
| ENC004034 |  |
0.443 | D05OFX |  |
0.275 | ||
| ENC004033 |  |
0.443 | D0U9QU |  |
0.273 | ||
| ENC000096 |  |
0.419 | D03LGG |  |
0.270 | ||
| ENC001012 |  |
0.324 | D0U5CE |  |
0.270 | ||
| ENC003372 |  |
0.324 | D02AQY |  |
0.268 | ||
| ENC004158 |  |
0.316 | D0I2MK |  |
0.265 | ||
| ENC002242 |  |
0.313 | D0G2MH |  |
0.264 | ||