NPs Basic Information
|
Name |
[-(α-oxyisohexanoyl-N-methyl-leucyl)2-]
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| Molecular Formula | C26H46N2O6 | |
| IUPAC Name* |
6,12-di(butan-2-yl)-4,10-dimethyl-3,9-bis(2-methylpropyl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone
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| SMILES |
CCC(C)C1OC(=O)C(CC(C)C)N(C)C(=O)C(C(C)CC)OC(=O)C(CC(C)C)N(C)C1=O
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| InChI |
InChI=1S/C26H46N2O6/c1-11-17(7)21-23(29)27(9)20(14-16(5)6)26(32)34-22(18(8)12-2)24(30)28(10)19(13-15(3)4)25(31)33-21/h15-22H,11-14H2,1-10H3/t17-,18+,19+,20-,21+,22-
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| InChIKey |
PDERACCMNSYXTP-LIICALTBSA-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: | 482.66 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 34 | QED Weighted: | 0.477 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.855 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.079 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.422 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.091 | Plasma Protein Binding (PPB): | 90.14% |
| Volume Distribution (VD): | 1.112 | Fu: | 3.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.125 |
| CYP2C19-inhibitor: | 0.271 | CYP2C19-substrate: | 0.943 |
| CYP2C9-inhibitor: | 0.363 | CYP2C9-substrate: | 0.101 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.107 |
| CYP3A4-inhibitor: | 0.863 | CYP3A4-substrate: | 0.785 |
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ADMET: Excretion
| Clearance (CL): | 7.319 | Half-life (T1/2): | 0.079 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.954 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.081 | Carcinogencity: | 0.008 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.013 |
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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 | ||
| ENC003559 |  |
0.465 | D0O3YF |  |
0.248 | ||
| ENC002857 |  |
0.465 | D0L9HX |  |
0.245 | ||
| ENC002129 |  |
0.424 | D06YFA |  |
0.203 | ||
| ENC003706 |  |
0.388 | D05AFC |  |
0.197 | ||
| ENC000948 |  |
0.384 | D0L7LC |  |
0.192 | ||
| ENC003271 |  |
0.365 | D0R6BR |  |
0.182 | ||
| ENC003254 |  |
0.350 | D0J7XL |  |
0.180 | ||
| ENC002627 |  |
0.348 | D0P8IV |  |
0.180 | ||
| ENC001481 |  |
0.344 | D0K7NQ |  |
0.178 | ||
| ENC003645 |  |
0.316 | D09HNR |  |
0.177 | ||