NPs Basic Information
|
Name |
aspilactonol H
|
| Molecular Formula | C8H10O4 | |
| IUPAC Name* |
methyl2-(2-methyl-5-oxo-2H-furan-4-yl)acetate
|
|
| SMILES |
COC(=O)CC1=CC(C)OC1=O
|
|
| InChI |
InChI=1S/C8H10O4/c1-5-3-6(8(10)12-5)4-7(9)11-2/h3,5H,4H2,1-2H3/t5-/m1/s1
|
|
| InChIKey |
IHYXIJJJJVOPIM-RXMQYKEDSA-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: | 170.16 | ALogp: | 0.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.756 | MDCK Permeability: | 0.00008820 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.512 | Plasma Protein Binding (PPB): | 66.19% |
| Volume Distribution (VD): | 0.682 | Fu: | 53.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.119 | CYP1A2-substrate: | 0.515 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.255 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.702 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.562 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.283 |
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ADMET: Excretion
| Clearance (CL): | 14.291 | Half-life (T1/2): | 0.904 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.321 |
| Drug-inuced Liver Injury (DILI): | 0.82 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.165 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.337 | Carcinogencity: | 0.529 |
| Eye Corrosion: | 0.835 | Eye Irritation: | 0.255 |
| Respiratory Toxicity: | 0.194 |
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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 | ||
| ENC001016 |  |
0.514 | D0OL6O |  |
0.234 | ||
| ENC005106 |  |
0.435 | D0NU2H |  |
0.190 | ||
| ENC005801 |  |
0.352 | D0X7JN |  |
0.186 | ||
| ENC003677 |  |
0.346 | D0I5HV |  |
0.186 | ||
| ENC005190 |  |
0.333 | D0S5CH |  |
0.185 | ||
| ENC002367 |  |
0.320 | D03XTC |  |
0.184 | ||
| ENC000823 |  |
0.308 | D0A7MY |  |
0.184 | ||
| ENC005454 |  |
0.306 | D0U0OT |  |
0.180 | ||
| ENC004110 |  |
0.306 | D06WTZ |  |
0.179 | ||
| ENC004860 |  |
0.300 | D05OQJ |  |
0.179 | ||