NPs Basic Information
|
Name |
catenioblin A
|
| Molecular Formula | C8H12O3 | |
| IUPAC Name* |
5-hydroxy-6-prop-1-enyloxan-2-one
|
|
| SMILES |
CC=CC1OC(=O)CCC1O
|
|
| InChI |
InChI=1S/C8H12O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3/b3-2+/t6?,7-/m0/s1
|
|
| InChIKey |
XHWPZABMNVJLTL-UIEOPMBQSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 156.18 | ALogp: | 0.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.455 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.414 | MDCK Permeability: | 0.00016931 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.242 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.847 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.821 | Plasma Protein Binding (PPB): | 20.65% |
| Volume Distribution (VD): | 1.039 | Fu: | 68.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.147 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.491 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.738 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.22 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.243 |
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ADMET: Excretion
| Clearance (CL): | 9.432 | Half-life (T1/2): | 0.866 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.183 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.243 | Carcinogencity: | 0.31 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.186 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC001883 |  |
0.429 | D0Z8AA |  |
0.235 | ||
| ENC005124 |  |
0.429 | D04CSZ |  |
0.180 | ||
| ENC000238 |  |
0.400 | D0V0IX |  |
0.176 | ||
| ENC000456 |  |
0.333 | D0X7JN |  |
0.172 | ||
| ENC003396 |  |
0.320 | D0CL9S |  |
0.169 | ||
| ENC005043 |  |
0.308 | D04JHN |  |
0.169 | ||
| ENC003462 |  |
0.302 | D04VIS |  |
0.167 | ||
| ENC005373 |  |
0.294 | D0C7JF |  |
0.165 | ||
| ENC000899 |  |
0.294 | D0Z8SF |  |
0.163 | ||
| ENC000944 |  |
0.286 | D0K7LU |  |
0.162 | ||