NPs Basic Information
|
Name |
Penicitriketo
|
| Molecular Formula | C12H18O9 | |
| IUPAC Name* |
1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone
|
|
| SMILES |
CC(=O)C1(C=C(CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
|
|
| InChI |
InChI=1S/C12H18O9/c1-5(14)12(18)2-6(4-19-12)20-11-10(17)9(16)8(15)7(3-13)21-11/h2,7-11,13,15-18H,3-4H2,1H3/t7-,8-,9+,10-,11-,12?/m1/s1
|
|
| InChIKey |
BWBYOMWIDCKMAI-LNMZYWNMSA-N
|
|
| Synonyms |
Penicitriketo
|
|
| CAS | NA | |
| PubChem CID | 156581126 | |
| 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: | 306.27 | ALogp: | -2.9 |
| HBD: | 5 | HBA: | 9 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 146.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.381 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.754 | MDCK Permeability: | 0.00019277 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.983 |
| Human Intestinal Absorption (HIA): | 0.803 | 20% Bioavailability (F20%): | 0.065 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.255 | Plasma Protein Binding (PPB): | 20.80% |
| Volume Distribution (VD): | 0.412 | Fu: | 71.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.624 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.602 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.026 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.085 |
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ADMET: Excretion
| Clearance (CL): | 1.706 | Half-life (T1/2): | 0.841 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.876 |
| Drug-inuced Liver Injury (DILI): | 0.366 | AMES Toxicity: | 0.088 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.168 |
| Skin Sensitization: | 0.423 | Carcinogencity: | 0.094 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC001062 |  |
0.476 | D06BQU |  |
0.442 | ||
| ENC003068 |  |
0.476 | D0H3KI |  |
0.426 | ||
| ENC005772 |  |
0.436 | D05ZYM |  |
0.418 | ||
| ENC000851 |  |
0.435 | D0T5BC |  |
0.388 | ||
| ENC000661 |  |
0.426 | D07NSU |  |
0.359 | ||
| ENC001625 |  |
0.422 | D0H2RI |  |
0.359 | ||
| ENC003351 |  |
0.413 | D02HYK |  |
0.359 | ||
| ENC004909 |  |
0.400 | D0I8RR |  |
0.355 | ||
| ENC004798 |  |
0.400 | D0G5AG |  |
0.333 | ||
| ENC003055 |  |
0.397 | D0Z4EI |  |
0.328 | ||