NPs Basic Information
|
Name |
Cylindrocarpyridone B
|
| Molecular Formula | C14H21NO5 | |
| IUPAC Name* |
1-(2-hydroxyethyl)-6-[3-(hydroxymethyl)pentyl]-4-oxopyridine-3-carboxylic acid
|
|
| SMILES |
CCC(CCC1=CC(=O)C(=CN1CCO)C(=O)O)CO
|
|
| InChI |
InChI=1S/C14H21NO5/c1-2-10(9-17)3-4-11-7-13(18)12(14(19)20)8-15(11)5-6-16/h7-8,10,16-17H,2-6,9H2,1H3,(H,19,20)
|
|
| InChIKey |
LKAZINBTZKNQAN-UHFFFAOYSA-N
|
|
| Synonyms |
Cylindrocarpyridone B
|
|
| CAS | NA | |
| PubChem CID | 146684365 | |
| 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: | 283.32 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.658 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.362 | MDCK Permeability: | 0.00003030 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.158 |
| Human Intestinal Absorption (HIA): | 0.949 | 20% Bioavailability (F20%): | 0.045 |
| 30% Bioavailability (F30%): | 0.78 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.58 | Plasma Protein Binding (PPB): | 16.48% |
| Volume Distribution (VD): | 0.428 | Fu: | 70.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.076 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.101 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.066 |
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ADMET: Excretion
| Clearance (CL): | 3.162 | Half-life (T1/2): | 0.738 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.629 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.096 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.098 |
| Respiratory Toxicity: | 0.041 |
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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 | ||
| ENC000544 |  |
0.298 | D07JGT |  |
0.282 | ||
| ENC004194 |  |
0.296 | D0A5CM |  |
0.271 | ||
| ENC002730 |  |
0.284 | D07BYK |  |
0.268 | ||
| ENC004196 |  |
0.280 | D07CPU |  |
0.247 | ||
| ENC004195 |  |
0.280 | D0Q2PE |  |
0.242 | ||
| ENC000220 |  |
0.279 | D0R8ER |  |
0.242 | ||
| ENC001899 |  |
0.279 | D06GAM |  |
0.238 | ||
| ENC005624 |  |
0.274 | D04NXQ |  |
0.237 | ||
| ENC004442 |  |
0.274 | D02KOF |  |
0.232 | ||
| ENC004668 |  |
0.261 | D0QD1G |  |
0.221 | ||