NPs Basic Information
|
Name |
2′,3′-dihydropyrenocine A
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
5-butanoyl-4-methoxy-6-methylpyran-2-one
|
|
| SMILES |
CCCC(=O)c1c(OC)cc(=O)oc1C
|
|
| InChI |
InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6H,4-5H2,1-3H3
|
|
| InChIKey |
YPMMHAXYNGIZPB-UHFFFAOYSA-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: | 210.23 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 56.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.717 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.592 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.816 | Plasma Protein Binding (PPB): | 78.00% |
| Volume Distribution (VD): | 0.956 | Fu: | 35.95% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.861 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.441 | CYP2C19-substrate: | 0.615 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.746 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.783 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.307 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.276 | Half-life (T1/2): | 0.651 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.611 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.563 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.15 | Carcinogencity: | 0.186 |
| Eye Corrosion: | 0.129 | Eye Irritation: | 0.89 |
| Respiratory Toxicity: | 0.714 |
——————————————————————————————————————————
*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 | ||
| ENC006029 |  |
0.635 | D08VYV |  |
0.270 | ||
| ENC005956 |  |
0.635 | D0WY9N |  |
0.255 | ||
| ENC001776 |  |
0.600 | D02LCR |  |
0.253 | ||
| ENC003263 |  |
0.600 | D0S0AF |  |
0.247 | ||
| ENC005955 |  |
0.600 | D0I5HV |  |
0.247 | ||
| ENC005634 |  |
0.596 | D03ELL |  |
0.241 | ||
| ENC003262 |  |
0.560 | D05CKR |  |
0.239 | ||
| ENC002568 |  |
0.491 | D02XJY |  |
0.236 | ||
| ENC005957 |  |
0.472 | D0HD9K |  |
0.235 | ||
| ENC004525 |  |
0.468 | D0U5CE |  |
0.232 | ||