NPs Basic Information
|
Name |
malformin E
|
| Molecular Formula | C23H39N5O5S2 | |
| IUPAC Name* |
10-butan-2-yl-4-(2-methylpropyl)-7-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
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| SMILES |
CCC(C)C1NC(=O)C2CSSCC(NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O)C(=O)N2
|
|
| InChI |
InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)25-15-9-34-35-10-16(21(31)28-18)26-20(15)30/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,29)(H,26,30)(H,27,33)(H,28,31)/t13-,14+,15?,16?,17+,18+/m1/s1
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| InChIKey |
QRZGHSFRRWDLEL-DMVCEYHCSA-N
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|
| Synonyms |
NA
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|
| 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: | 529.73 | ALogp: | 0.6 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 145.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 35 | QED Weighted: | 0.334 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.418 | MDCK Permeability: | 0.00000241 |
| Pgp-inhibitor: | 0.226 | Pgp-substrate: | 0.976 |
| Human Intestinal Absorption (HIA): | 0.92 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.086 | Plasma Protein Binding (PPB): | 51.26% |
| Volume Distribution (VD): | 0.477 | Fu: | 18.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.044 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.085 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.316 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 4.153 | Half-life (T1/2): | 0.393 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.763 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.045 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC003175 |  |
1.000 | D0L7LC |  |
0.422 | ||
| ENC003254 |  |
0.519 | D02SBQ |  |
0.375 | ||
| ENC002373 |  |
0.455 | D0M3FJ |  |
0.332 | ||
| ENC002515 |  |
0.422 | D0D8XY |  |
0.321 | ||
| ENC002514 |  |
0.406 | D07FEC |  |
0.288 | ||
| ENC004731 |  |
0.405 | D08FJL |  |
0.283 | ||
| ENC003271 |  |
0.396 | D0J7XL |  |
0.280 | ||
| ENC001136 |  |
0.340 | D0M2YE |  |
0.266 | ||
| ENC000990 |  |
0.333 | D0K7NQ |  |
0.264 | ||
| ENC002212 |  |
0.333 | D02XIY |  |
0.258 | ||