NPs Basic Information
|
Name |
Emericelactone E
|
| Molecular Formula | C26H38O6 | |
| IUPAC Name* |
methyl2-[3-[6-(3-hydroxy-2,3,5-trimethyl-4-oxocyclopentyl)hepta-1,3,5-trienyl]-3,4-dimethyl-5-oxooxolan-2-yl]-2-methylpropanoate
|
|
| SMILES |
COC(=O)C(C)(C)C1OC(=O)C(C)C1(C)C=CC=CC=C(C)C1C(C)C(=O)C(C)(O)C1C
|
|
| InChI |
InChI=1S/C26H38O6/c1-15(19-16(2)20(27)26(8,30)17(19)3)13-11-10-12-14-25(7)18(4)21(28)32-22(25)24(5,6)23(29)31-9/h10-14,16-19,22,30H,1-9H3/b11-10+,14-12+,15-13-/t16-,17+,18+,19-,22+,25-,26+/m1/s1
|
|
| InChIKey |
QOBALKYJPWFNLB-HGXGCHJUSA-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: | 446.58 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 32 | QED Weighted: | 0.472 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.942 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.064 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.7 |
| 30% Bioavailability (F30%): | 0.566 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.889 | Plasma Protein Binding (PPB): | 86.33% |
| Volume Distribution (VD): | 1.388 | Fu: | 11.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.254 |
| CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.9 |
| CYP2C9-inhibitor: | 0.071 | CYP2C9-substrate: | 0.061 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.872 | CYP3A4-substrate: | 0.841 |
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ADMET: Excretion
| Clearance (CL): | 3.406 | Half-life (T1/2): | 0.077 |
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ADMET: Toxicity
| hERG Blockers: | 0.111 | Human Hepatotoxicity (H-HT): | 0.48 |
| Drug-inuced Liver Injury (DILI): | 0.43 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.867 | Maximum Recommended Daily Dose: | 0.921 |
| Skin Sensitization: | 0.109 | Carcinogencity: | 0.112 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC005764 |  |
0.279 | D0F7NQ |  |
0.224 | ||
| ENC004901 |  |
0.274 | D0E9KA |  |
0.222 | ||
| ENC003128 |  |
0.271 | D0W2EK |  |
0.221 | ||
| ENC005401 |  |
0.271 | D0FG6M |  |
0.208 | ||
| ENC003144 |  |
0.262 | D0H2MO |  |
0.203 | ||
| ENC005400 |  |
0.260 | D0G6AB |  |
0.198 | ||
| ENC004935 |  |
0.258 | D04JMQ |  |
0.198 | ||
| ENC005164 |  |
0.256 | D0H0ND |  |
0.196 | ||
| ENC005165 |  |
0.256 | D0W5LS |  |
0.196 | ||
| ENC001936 |  |
0.256 | D02YIZ |  |
0.193 | ||