NPs Basic Information
|
Name |
Triticone F
|
| Molecular Formula | C14H17NO6 | |
| IUPAC Name* |
3,4,6-trihydroxy-3-methyl-1,7-dioxo-10-propylidene-2-azaspiro[4.5]dec-8-ene-2-carbaldehyde
|
|
| SMILES |
CCC=C1C=CC(=O)C(O)C12C(=O)N(C=O)C(C)(O)C2O
|
|
| InChI |
InChI=1S/C14H17NO6/c1-3-4-8-5-6-9(17)10(18)14(8)11(19)13(2,21)15(7-16)12(14)20/h4-7,10-11,18-19,21H,3H2,1-2H3/b8-4-/t10-,11+,13-,14-/m1/s1
|
|
| InChIKey |
SIRUFQZXJNYVBE-GWICFMCESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 295.29 | ALogp: | -1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.585 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.185 | MDCK Permeability: | 0.00035499 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.816 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.033 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 9.65% |
| Volume Distribution (VD): | 0.46 | Fu: | 75.07% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.364 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.75 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.394 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.407 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.038 | Half-life (T1/2): | 0.694 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.124 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.201 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.264 | Carcinogencity: | 0.364 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.366 |
——————————————————————————————————————————
*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 | ||
| ENC001995 |  |
0.719 | D0IL7L |  |
0.212 | ||
| ENC004777 |  |
0.360 | D03TGJ |  |
0.211 | ||
| ENC004778 |  |
0.360 | D0I5DS |  |
0.208 | ||
| ENC005953 |  |
0.288 | D03BLF |  |
0.204 | ||
| ENC001761 |  |
0.288 | D09JBP |  |
0.203 | ||
| ENC003242 |  |
0.265 | D0Y7DP |  |
0.202 | ||
| ENC005562 |  |
0.253 | D0E9KA |  |
0.202 | ||
| ENC003108 |  |
0.250 | D0D1SG |  |
0.200 | ||
| ENC003243 |  |
0.250 | D02OZY |  |
0.197 | ||
| ENC005216 |  |
0.250 | D0V9DZ |  |
0.196 | ||