NPs Basic Information
|
Name |
Spiciferone A
|
| Molecular Formula | C14H16O3 | |
| IUPAC Name* |
8-ethyl-2,3,8-trimethylchromene-4,7-dione
|
|
| SMILES |
CCC1(C(=O)C=CC2=C1OC(=C(C2=O)C)C)C
|
|
| InChI |
InChI=1S/C14H16O3/c1-5-14(4)11(15)7-6-10-12(16)8(2)9(3)17-13(10)14/h6-7H,5H2,1-4H3
|
|
| InChIKey |
QMMMQWRPZIJGPT-UHFFFAOYSA-N
|
|
| Synonyms |
Spiciferone A; 8-Ethyl-2,3,8-trimethyl-4H-1-benzopyran-4,7(8H)-dione; 8-ethyl-2,3,8-trimethylchromene-4,7-dione
|
|
| CAS | NA | |
| PubChem CID | 14443155 | |
| 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: | 232.27 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.674 | MDCK Permeability: | 0.00002950 |
| Pgp-inhibitor: | 0.902 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 89.30% |
| Volume Distribution (VD): | 1.381 | Fu: | 11.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.634 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.454 | CYP2C19-substrate: | 0.915 |
| CYP2C9-inhibitor: | 0.101 | CYP2C9-substrate: | 0.24 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.305 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.648 |
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ADMET: Excretion
| Clearance (CL): | 2.21 | Half-life (T1/2): | 0.392 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.793 |
| Drug-inuced Liver Injury (DILI): | 0.821 | AMES Toxicity: | 0.758 |
| Rat Oral Acute Toxicity: | 0.642 | Maximum Recommended Daily Dose: | 0.356 |
| Skin Sensitization: | 0.495 | Carcinogencity: | 0.912 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.088 |
| Respiratory Toxicity: | 0.894 |
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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 | ||
| ENC004681 |  |
0.424 | D09JBP |  |
0.259 | ||
| ENC001636 |  |
0.333 | D0FA2O |  |
0.243 | ||
| ENC002605 |  |
0.310 | D0K7LU |  |
0.237 | ||
| ENC005100 |  |
0.310 | D0O6KE |  |
0.234 | ||
| ENC001953 |  |
0.301 | D0Q4XQ |  |
0.224 | ||
| ENC005099 |  |
0.297 | D07JGT |  |
0.213 | ||
| ENC004629 |  |
0.280 | D06XZW |  |
0.213 | ||
| ENC004627 |  |
0.280 | D02OZY |  |
0.209 | ||
| ENC004628 |  |
0.280 | D0U4VT |  |
0.207 | ||
| ENC003370 |  |
0.279 | D08UMH |  |
0.205 | ||