NPs Basic Information
|
Name |
ascolactone C
|
| Molecular Formula | C15H18O5 | |
| IUPAC Name* |
5,7-dihydroxy-3,6-dimethyl-3-(2-methylbutanoyl)-2-benzofuran-1-one
|
|
| SMILES |
CCC(C)C(=O)C1(C)OC(=O)c2c1cc(O)c(C)c2O
|
|
| InChI |
InChI=1S/C15H18O5/c1-5-7(2)13(18)15(4)9-6-10(16)8(3)12(17)11(9)14(19)20-15/h6-7,16-17H,5H2,1-4H3/t7-,15+/m1/s1
|
|
| InChIKey |
YOWOLOHEARJOLB-MLXNANBUSA-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: | 278.3 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.83 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.04 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.087 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.169 | Plasma Protein Binding (PPB): | 95.72% |
| Volume Distribution (VD): | 0.744 | Fu: | 3.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.743 | CYP1A2-substrate: | 0.713 |
| CYP2C19-inhibitor: | 0.211 | CYP2C19-substrate: | 0.776 |
| CYP2C9-inhibitor: | 0.712 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.106 | CYP2D6-substrate: | 0.17 |
| CYP3A4-inhibitor: | 0.552 | CYP3A4-substrate: | 0.397 |
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ADMET: Excretion
| Clearance (CL): | 14.998 | Half-life (T1/2): | 0.778 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.16 |
| Drug-inuced Liver Injury (DILI): | 0.871 | AMES Toxicity: | 0.078 |
| Rat Oral Acute Toxicity: | 0.143 | Maximum Recommended Daily Dose: | 0.363 |
| Skin Sensitization: | 0.306 | Carcinogencity: | 0.411 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.905 |
| Respiratory Toxicity: | 0.305 |
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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 | ||
| ENC005368 |  |
0.464 | D0WY9N |  |
0.284 | ||
| ENC003694 |  |
0.448 | D0Y7PG |  |
0.233 | ||
| ENC005906 |  |
0.424 | D0O6KE |  |
0.230 | ||
| ENC002497 |  |
0.424 | D08HUC |  |
0.228 | ||
| ENC002496 |  |
0.424 | D0Z1WA |  |
0.225 | ||
| ENC002803 |  |
0.424 | D0L5FY |  |
0.222 | ||
| ENC002745 |  |
0.414 | D0J1VY |  |
0.222 | ||
| ENC005688 |  |
0.403 | D0P1FO |  |
0.221 | ||
| ENC004991 |  |
0.382 | D08NQZ |  |
0.214 | ||
| ENC003148 |  |
0.380 | D09JBP |  |
0.212 | ||