NPs Basic Information
|
Name |
Chaetomiamide A
|
| Molecular Formula | C27H38N4O5 | |
| IUPAC Name* |
9,13-di(butan-2-yl)-3-(1H-indol-3-ylmethyl)-12-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
|
|
| SMILES |
CCC(C)C1NC(=O)C(C)C(C(C)CC)OC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC1=O
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|
| InChI |
InChI=1S/C27H38N4O5/c1-6-15(3)23-26(34)29-14-22(32)30-21(12-18-13-28-20-11-9-8-10-19(18)20)27(35)36-24(16(4)7-2)17(5)25(33)31-23/h8-11,13,15-17,21,23-24,28H,6-7,12,14H2,1-5H3,(H,29,34)(H,30,32)(H,31,33)/t15-,16-,17-,21-,23-,24-/m0/s1
|
|
| InChIKey |
NZDSVTGMPWLVMQ-UAXYRBNBSA-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: | 498.62 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 129.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 36 | QED Weighted: | 0.455 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.982 | MDCK Permeability: | 0.00000977 |
| Pgp-inhibitor: | 0.972 | Pgp-substrate: | 0.674 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.399 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.402 | Plasma Protein Binding (PPB): | 88.46% |
| Volume Distribution (VD): | 0.557 | Fu: | 4.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.092 |
| CYP2C19-inhibitor: | 0.308 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.527 | CYP2C9-substrate: | 0.077 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.17 |
| CYP3A4-inhibitor: | 0.952 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 4.361 | Half-life (T1/2): | 0.693 |
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ADMET: Toxicity
| hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.677 |
| Drug-inuced Liver Injury (DILI): | 0.064 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.607 | Maximum Recommended Daily Dose: | 0.65 |
| Skin Sensitization: | 0.061 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.028 |
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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 | ||
| ENC001905 |  |
0.495 | D09ZIO |  |
0.330 | ||
| ENC004711 |  |
0.491 | D0L7LC |  |
0.279 | ||
| ENC005563 |  |
0.475 | D02XIY |  |
0.279 | ||
| ENC002515 |  |
0.427 | D0M2YE |  |
0.266 | ||
| ENC005470 |  |
0.417 | D0NG7O |  |
0.262 | ||
| ENC002514 |  |
0.411 | D05EJG |  |
0.259 | ||
| ENC005139 |  |
0.390 | D0X9PF |  |
0.258 | ||
| ENC005087 |  |
0.383 | D0D8XY |  |
0.256 | ||
| ENC001911 |  |
0.381 | D02SBQ |  |
0.250 | ||
| ENC004531 |  |
0.376 | D05AFC |  |
0.250 | ||