NPs Basic Information
|
Name |
Eutyscoparol F
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
8-methoxy-2,6,7-trimethyl-1,3-benzodioxin-4-one
|
|
| SMILES |
CC1OC2=C(C=C(C(=C2OC)C)C)C(=O)O1
|
|
| InChI |
InChI=1S/C12H14O4/c1-6-5-9-11(10(14-4)7(6)2)15-8(3)16-12(9)13/h5,8H,1-4H3
|
|
| InChIKey |
MIHDFXPWNVUCKO-UHFFFAOYSA-N
|
|
| Synonyms |
Eutyscoparol F
|
|
| CAS | NA | |
| PubChem CID | 156582449 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 222.24 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.685 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.45 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.303 | Plasma Protein Binding (PPB): | 86.97% |
| Volume Distribution (VD): | 0.696 | Fu: | 9.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.878 | CYP1A2-substrate: | 0.772 |
| CYP2C19-inhibitor: | 0.607 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.115 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.566 | CYP2D6-substrate: | 0.614 |
| CYP3A4-inhibitor: | 0.292 | CYP3A4-substrate: | 0.579 |
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ADMET: Excretion
| Clearance (CL): | 9.051 | Half-life (T1/2): | 0.365 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.276 |
| Drug-inuced Liver Injury (DILI): | 0.563 | AMES Toxicity: | 0.932 |
| Rat Oral Acute Toxicity: | 0.194 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.3 | Carcinogencity: | 0.925 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.786 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC005163 |  |
0.433 | D0G4KG |  |
0.280 | ||
| ENC004992 |  |
0.400 | D0FA2O |  |
0.268 | ||
| ENC004877 |  |
0.383 | D08SKH |  |
0.254 | ||
| ENC005907 |  |
0.379 | D01XNB |  |
0.250 | ||
| ENC003279 |  |
0.361 | D0C6DT |  |
0.250 | ||
| ENC003935 |  |
0.344 | D04TDQ |  |
0.243 | ||
| ENC006031 |  |
0.344 | D0C1SF |  |
0.241 | ||
| ENC005336 |  |
0.344 | D0L1JW |  |
0.230 | ||
| ENC005553 |  |
0.344 | D0F7CS |  |
0.225 | ||
| ENC004627 |  |
0.343 | D0S5CH |  |
0.222 | ||