NPs Basic Information
|
Name |
Endomeketal B
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
3-methyl-2-(2,4,5-trimethyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-one
|
|
| SMILES |
CC1=C(C2(C)OC(C)C(C)O2)C(=O)CC1
|
|
| InChI |
InChI=1S/C12H18O3/c1-7-5-6-10(13)11(7)12(4)14-8(2)9(3)15-12/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1
|
|
| InChIKey |
XOJCFTXUYXAULK-IUCAKERBSA-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: | 210.27 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.667 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.531 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.118 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.32 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.419 | Plasma Protein Binding (PPB): | 52.66% |
| Volume Distribution (VD): | 1.434 | Fu: | 46.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.317 |
| CYP2C19-inhibitor: | 0.172 | CYP2C19-substrate: | 0.916 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.106 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.695 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.452 |
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ADMET: Excretion
| Clearance (CL): | 8.091 | Half-life (T1/2): | 0.516 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.388 |
| Drug-inuced Liver Injury (DILI): | 0.712 | AMES Toxicity: | 0.791 |
| Rat Oral Acute Toxicity: | 0.093 | Maximum Recommended Daily Dose: | 0.205 |
| Skin Sensitization: | 0.121 | Carcinogencity: | 0.94 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.163 |
| Respiratory Toxicity: | 0.455 |
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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 | ||
| ENC005198 |  |
0.500 | D0K7LU |  |
0.236 | ||
| ENC000476 |  |
0.356 | D0A2AJ |  |
0.216 | ||
| ENC002343 |  |
0.306 | D0S3WH |  |
0.215 | ||
| ENC001408 |  |
0.297 | D0G6AB |  |
0.200 | ||
| ENC006062 |  |
0.293 | D0G8BV |  |
0.195 | ||
| ENC002886 |  |
0.286 | D0H1QY |  |
0.190 | ||
| ENC004707 |  |
0.286 | D04GJN |  |
0.187 | ||
| ENC004042 |  |
0.286 | D0C7JF |  |
0.186 | ||
| ENC001459 |  |
0.281 | D0W3OS |  |
0.182 | ||
| ENC002225 |  |
0.277 | D0P1FO |  |
0.182 | ||