NPs Basic Information
|
Name |
Endomeketal A
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
2-(2,5-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-2-yl)-3-methylcyclopent-2-en-1-one
|
|
| SMILES |
CC1=C(C2(C)OCC3C(C)CCC3O2)C(=O)CC1
|
|
| InChI |
InChI=1S/C15H22O3/c1-9-5-7-13-11(9)8-17-15(3,18-13)14-10(2)4-6-12(14)16/h9,11,13H,4-8H2,1-3H3/t9-,11-,13+,15-/m0/s1
|
|
| InChIKey |
ATGOOOVIAYNUAM-GVAXYQGFSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 250.34 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.712 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.664 | MDCK Permeability: | 0.00002740 |
| Pgp-inhibitor: | 0.501 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.325 | Plasma Protein Binding (PPB): | 85.81% |
| Volume Distribution (VD): | 1.706 | Fu: | 10.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.848 |
| CYP2C19-inhibitor: | 0.247 | CYP2C19-substrate: | 0.93 |
| CYP2C9-inhibitor: | 0.069 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.667 |
| CYP3A4-inhibitor: | 0.092 | CYP3A4-substrate: | 0.863 |
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ADMET: Excretion
| Clearance (CL): | 13.559 | Half-life (T1/2): | 0.227 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.299 |
| Drug-inuced Liver Injury (DILI): | 0.513 | AMES Toxicity: | 0.361 |
| Rat Oral Acute Toxicity: | 0.166 | Maximum Recommended Daily Dose: | 0.735 |
| Skin Sensitization: | 0.189 | Carcinogencity: | 0.9 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.074 |
| Respiratory Toxicity: | 0.269 |
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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 | ||
| ENC005199 |  |
0.500 | D0S3WH |  |
0.277 | ||
| ENC003682 |  |
0.347 | D0G8BV |  |
0.267 | ||
| ENC006062 |  |
0.338 | D0C7JF |  |
0.258 | ||
| ENC003248 |  |
0.329 | D0K7LU |  |
0.253 | ||
| ENC002340 |  |
0.319 | D0W3OS |  |
0.253 | ||
| ENC001081 |  |
0.317 | D0Z1XD |  |
0.247 | ||
| ENC001408 |  |
0.310 | D0G6AB |  |
0.244 | ||
| ENC002374 |  |
0.300 | D00ZFP |  |
0.244 | ||
| ENC000808 |  |
0.300 | D07BSQ |  |
0.239 | ||
| ENC004707 |  |
0.298 | D06XMU |  |
0.239 | ||