NPs Basic Information
|
Name |
Antimycin A2
|
| Molecular Formula | C27H38N2O9 | |
| IUPAC Name* |
[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
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|
| SMILES |
CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC
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|
| InChI |
InChI=1S/C27H38N2O9/c1-5-7-8-9-12-19-24(38-21(31)11-6-2)17(4)37-27(35)22(16(3)36-26(19)34)29-25(33)18-13-10-14-20(23(18)32)28-15-30/h10,13-17,19,22,24,32H,5-9,11-12H2,1-4H3,(H,28,30)(H,29,33)
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| InChIKey |
LYDAGTPXPZARPR-UHFFFAOYSA-N
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|
| Synonyms |
Antimycin A2; 27220-57-1; [3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate; UNII-ZIK247VR77; EINECS 248-342-1; Antimycin A2, ~90%; ZIK247VR77; 3-(3-Formamidosalicylamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butyrate; FT-0734365; J-016699; 3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butyrate; Butanoic acid, 3-((3-(formylamino)-2-hydroxybenzoyl)amino)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester
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|
| CAS | 27220-57-1 | |
| PubChem CID | 3084471 | |
| 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: | 534.6 | ALogp: | 4.9 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 157.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 38 | QED Weighted: | 0.118 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.834 | MDCK Permeability: | 0.00006000 |
| Pgp-inhibitor: | 0.865 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 88.16% |
| Volume Distribution (VD): | 0.653 | Fu: | 7.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.122 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.452 | CYP2C19-substrate: | 0.101 |
| CYP2C9-inhibitor: | 0.729 | CYP2C9-substrate: | 0.95 |
| CYP2D6-inhibitor: | 0.189 | CYP2D6-substrate: | 0.227 |
| CYP3A4-inhibitor: | 0.923 | CYP3A4-substrate: | 0.155 |
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ADMET: Excretion
| Clearance (CL): | 2.256 | Half-life (T1/2): | 0.495 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.587 |
| Drug-inuced Liver Injury (DILI): | 0.916 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC001503 |  |
0.924 | D0T9TJ |  |
0.270 | ||
| ENC000483 |  |
0.858 | D07IPB |  |
0.260 | ||
| ENC001023 |  |
0.789 | D0K8CI |  |
0.252 | ||
| ENC004061 |  |
0.327 | D00OAY |  |
0.245 | ||
| ENC000878 |  |
0.279 | D09ANG |  |
0.245 | ||
| ENC003631 |  |
0.276 | D0NP1J |  |
0.242 | ||
| ENC002055 |  |
0.265 | D03ZJE |  |
0.235 | ||
| ENC000669 |  |
0.265 | D06TQZ |  |
0.234 | ||
| ENC004179 |  |
0.260 | D01WUA |  |
0.228 | ||
| ENC002794 |  |
0.259 | D0ZI4H |  |
0.228 | ||