NPs Basic Information
|
Name |
Chaetolactam A
|
| Molecular Formula | C23H28N2O5 | |
| IUPAC Name* |
7-acetyl-2,3-dimethyl-11-(3-methylpent-1-enyl)-4,16-dioxa-10,15-diazatetracyclo[12.2.1.01,6.08,13]heptadeca-8(13),9,11-triene-5,16-dione
|
|
| SMILES |
CCC(C)C=Cc1cc2c(cn1)C(C(C)=O)C1C(=O)OC(C)C(C)C13NC(=O)C2O3
|
|
| InChI |
InChI=1S/C23H28N2O5/c1-6-11(2)7-8-15-9-16-17(10-24-15)18(13(4)26)19-22(28)29-14(5)12(3)23(19)25-21(27)20(16)30-23/h7-12,14,18-20H,6H2,1-5H3,(H,25,27)/b8-7+/t11-,12-,14-,18+,19+,20+,23-/m1/s1
|
|
| InChIKey |
MAOBTGIXZIZIGS-PKLBKBDKSA-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: | 412.49 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.758 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.734 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.774 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.784 | Plasma Protein Binding (PPB): | 87.20% |
| Volume Distribution (VD): | 1.292 | Fu: | 9.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.468 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.908 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.093 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.575 |
| CYP3A4-inhibitor: | 0.343 | CYP3A4-substrate: | 0.771 |
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ADMET: Excretion
| Clearance (CL): | 7.738 | Half-life (T1/2): | 0.109 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.861 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.895 |
| Skin Sensitization: | 0.111 | Carcinogencity: | 0.061 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.783 |
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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 | ||
| ENC002532 |  |
0.393 | D0VA0I |  |
0.242 | ||
| ENC005231 |  |
0.383 | D0W2EK |  |
0.205 | ||
| ENC002533 |  |
0.383 | D06WTZ |  |
0.200 | ||
| ENC002613 |  |
0.345 | D00OAY |  |
0.196 | ||
| ENC002529 |  |
0.320 | D0L7LC |  |
0.192 | ||
| ENC005594 |  |
0.317 | D0K7LU |  |
0.191 | ||
| ENC002501 |  |
0.310 | D02IQY |  |
0.189 | ||
| ENC003521 |  |
0.305 | D0O6KE |  |
0.186 | ||
| ENC005590 |  |
0.302 | D05AFC |  |
0.183 | ||
| ENC004258 |  |
0.299 | D09WYX |  |
0.181 | ||