NPs Basic Information
|
Name |
Chaetominin A
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate
|
|
| SMILES |
CCCCOC(=O)CC[C@@H]1CO[C@@H]([C@H]1O)C=CC=C
|
|
| InChI |
InChI=1S/C15H24O4/c1-3-5-7-13-15(17)12(11-19-13)8-9-14(16)18-10-6-4-2/h3,5,7,12-13,15,17H,1,4,6,8-11H2,2H3/t12-,13-,15+/m1/s1
|
|
| InChIKey |
WYYLJWBCCQEOQG-NFAWXSAZSA-N
|
|
| Synonyms |
Chaetominin A
|
|
| CAS | NA | |
| PubChem CID | 146682829 | |
| 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: | 268.35 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.418 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.693 | MDCK Permeability: | 0.00004140 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.114 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.761 |
| 30% Bioavailability (F30%): | 0.113 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.441 | Plasma Protein Binding (PPB): | 73.49% |
| Volume Distribution (VD): | 0.847 | Fu: | 20.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.097 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.675 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.059 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.352 |
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ADMET: Excretion
| Clearance (CL): | 8.327 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.133 | Human Hepatotoxicity (H-HT): | 0.633 |
| Drug-inuced Liver Injury (DILI): | 0.657 | AMES Toxicity: | 0.569 |
| Rat Oral Acute Toxicity: | 0.448 | Maximum Recommended Daily Dose: | 0.624 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.541 |
| Eye Corrosion: | 0.089 | Eye Irritation: | 0.593 |
| Respiratory Toxicity: | 0.897 |
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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 | ||
| ENC000245 |  |
0.379 | D0AY9Q |  |
0.284 | ||
| ENC000747 |  |
0.333 | D09ANG |  |
0.257 | ||
| ENC000655 |  |
0.323 | D0V0IX |  |
0.255 | ||
| ENC000718 |  |
0.308 | D06FEA |  |
0.245 | ||
| ENC000773 |  |
0.297 | D0I4DQ |  |
0.245 | ||
| ENC000742 |  |
0.284 | D0XN8C |  |
0.244 | ||
| ENC000371 |  |
0.283 | D00HCQ |  |
0.235 | ||
| ENC000602 |  |
0.276 | D0ZI4H |  |
0.234 | ||
| ENC000645 |  |
0.275 | D0N3NO |  |
0.233 | ||
| ENC003426 |  |
0.271 | D03JSJ |  |
0.231 | ||