NPs Basic Information
|
Name |
Triticone E
|
| Molecular Formula | C14H19NO6 | |
| IUPAC Name* |
(3R,4R,5S,6Z,10R)-3,4,10-trihydroxy-2-methoxy-3-methyl-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,9-dione
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| SMILES |
CC/C=C\1/C=CC(=O)[C@@H]([C@@]12[C@H]([C@@](N(C2=O)OC)(C)O)O)O
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| InChI |
InChI=1S/C14H19NO6/c1-4-5-8-6-7-9(16)10(17)14(8)11(18)13(2,20)15(21-3)12(14)19/h5-7,10-11,17-18,20H,4H2,1-3H3/b8-5-/t10-,11-,13+,14+/m0/s1
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| InChIKey |
FFIHXENRVXVAGQ-KZZKGCKGSA-N
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|
| Synonyms |
Triticone E
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|
| CAS | NA | |
| PubChem CID | 10266631 | |
| 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: | 297.3 | ALogp: | -1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.648 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.915 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.871 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.896 | 20% Bioavailability (F20%): | 0.464 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.932 | Plasma Protein Binding (PPB): | 13.81% |
| Volume Distribution (VD): | 0.652 | Fu: | 78.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.578 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.817 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.16 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.456 |
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ADMET: Excretion
| Clearance (CL): | 3.699 | Half-life (T1/2): | 0.76 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.128 |
| Drug-inuced Liver Injury (DILI): | 0.311 | AMES Toxicity: | 0.936 |
| Rat Oral Acute Toxicity: | 0.583 | Maximum Recommended Daily Dose: | 0.274 |
| Skin Sensitization: | 0.455 | Carcinogencity: | 0.942 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.731 |
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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 | ||
| ENC004776 |  |
0.719 | D0E9KA |  |
0.223 | ||
| ENC004778 |  |
0.376 | D09JBP |  |
0.221 | ||
| ENC004777 |  |
0.376 | D08PIQ |  |
0.208 | ||
| ENC005216 |  |
0.286 | D0I5DS |  |
0.208 | ||
| ENC003242 |  |
0.280 | D0G6AB |  |
0.206 | ||
| ENC002743 |  |
0.275 | D07DVK |  |
0.204 | ||
| ENC005953 |  |
0.272 | D03IKT |  |
0.204 | ||
| ENC001761 |  |
0.272 | D0IT2G |  |
0.204 | ||
| ENC000958 |  |
0.261 | D03BLF |  |
0.204 | ||
| ENC004679 |  |
0.261 | D0CW1P |  |
0.204 | ||