NPs Basic Information
|
Name |
(3S,6S)‐Terramide A
|
| Molecular Formula | C12H22N2O4 | |
| IUPAC Name* |
3,6-di(butan-2-yl)-1,4-dihydroxypiperazine-2,5-dione
|
|
| SMILES |
CCC(C)C1C(=O)N(O)C(C(C)CC)C(=O)N1O
|
|
| InChI |
InChI=1S/C12H22N2O4/c1-5-7(3)9-11(15)14(18)10(8(4)6-2)12(16)13(9)17/h7-10,17-18H,5-6H2,1-4H3
|
|
| InChIKey |
CDDSBAXLZOLDTA-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: | 258.32 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 81.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.753 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.839 | MDCK Permeability: | 0.00003120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.805 |
| Human Intestinal Absorption (HIA): | 0.797 | 20% Bioavailability (F20%): | 0.08 |
| 30% Bioavailability (F30%): | 0.153 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.564 | Plasma Protein Binding (PPB): | 71.70% |
| Volume Distribution (VD): | 0.718 | Fu: | 30.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.233 |
| CYP2C19-inhibitor: | 0.123 | CYP2C19-substrate: | 0.887 |
| CYP2C9-inhibitor: | 0.169 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.388 | CYP3A4-substrate: | 0.914 |
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ADMET: Excretion
| Clearance (CL): | 7.812 | Half-life (T1/2): | 0.518 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.201 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.073 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.102 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC004973 |  |
0.328 | D0A4JK |  |
0.232 | ||
| ENC005449 |  |
0.288 | D0R2KF |  |
0.213 | ||
| ENC004972 |  |
0.279 | D05OQJ |  |
0.212 | ||
| ENC005975 |  |
0.279 | D02OZY |  |
0.206 | ||
| ENC000343 |  |
0.275 | D00MYT |  |
0.205 | ||
| ENC000780 |  |
0.268 | D0F0YZ |  |
0.205 | ||
| ENC004530 |  |
0.263 | D0R6BR |  |
0.205 | ||
| ENC002807 |  |
0.262 | D0CT4D |  |
0.194 | ||
| ENC005387 |  |
0.262 | D09JBP |  |
0.194 | ||
| ENC005443 |  |
0.261 | D0P2IW |  |
0.191 | ||