NPs Basic Information
|
Name |
Cladospamide A
|
| Molecular Formula | C13H20N2O4 | |
| IUPAC Name* |
N-[(3S,9Z)-10-methyl-2,8-dioxo-1-oxa-7-azacyclododec-9-en-3-yl]acetamide
|
|
| SMILES |
C/C/1=C/C(=O)NCCC[C@@H](C(=O)OCC1)NC(=O)C
|
|
| InChI |
InChI=1S/C13H20N2O4/c1-9-5-7-19-13(18)11(15-10(2)16)4-3-6-14-12(17)8-9/h8,11H,3-7H2,1-2H3,(H,14,17)(H,15,16)/b9-8-/t11-/m0/s1
|
|
| InChIKey |
PFZSUEHMJHTMIM-IQQGHNRFSA-N
|
|
| Synonyms |
Cladospamide A
|
|
| CAS | NA | |
| PubChem CID | 146683425 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 268.31 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.685 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00004260 |
| Pgp-inhibitor: | 0.047 | Pgp-substrate: | 0.588 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.143 |
| 30% Bioavailability (F30%): | 0.766 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.748 | Plasma Protein Binding (PPB): | 9.50% |
| Volume Distribution (VD): | 0.594 | Fu: | 90.90% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.116 | CYP2C19-substrate: | 0.091 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.212 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.259 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.145 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.46 | Half-life (T1/2): | 0.893 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.062 |
| Drug-inuced Liver Injury (DILI): | 0.063 | AMES Toxicity: | 0.096 |
| Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.125 |
| Skin Sensitization: | 0.47 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.105 |
| Respiratory Toxicity: | 0.031 |
——————————————————————————————————————————
*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 | ||
| ENC005108 |  |
0.321 | D03ZJE |  |
0.247 | ||
| ENC001280 |  |
0.321 | D0U0KW |  |
0.230 | ||
| ENC001216 |  |
0.302 | D00ETS |  |
0.225 | ||
| ENC005453 |  |
0.270 | D04GJN |  |
0.224 | ||
| ENC000965 |  |
0.250 | D0V2JK |  |
0.223 | ||
| ENC000165 |  |
0.246 | D0EP0C |  |
0.220 | ||
| ENC003728 |  |
0.242 | D0IL7L |  |
0.218 | ||
| ENC005378 |  |
0.241 | D04QSJ |  |
0.218 | ||
| ENC003570 |  |
0.237 | D0IX6I |  |
0.218 | ||
| ENC005789 |  |
0.236 | D07WFK |  |
0.215 | ||