NPs Basic Information
|
Name |
(3S)-Alterpyrone C
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
6-[4-(hydroxymethyl)hex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
CCC(C=C(C)c1cc(OC)c(C)c(=O)o1)CO
|
|
| InChI |
InChI=1S/C14H20O4/c1-5-11(8-15)6-9(2)12-7-13(17-4)10(3)14(16)18-12/h6-7,11,15H,5,8H2,1-4H3/b9-6+/t11-/m0/s1
|
|
| InChIKey |
UJCVTJDOKCZSJP-LAHYYIKRSA-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: | 252.31 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.874 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.749 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.106 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.223 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.901 | Plasma Protein Binding (PPB): | 86.44% |
| Volume Distribution (VD): | 1.23 | Fu: | 19.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.89 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.51 | CYP2C19-substrate: | 0.85 |
| CYP2C9-inhibitor: | 0.448 | CYP2C9-substrate: | 0.596 |
| CYP2D6-inhibitor: | 0.092 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.427 | CYP3A4-substrate: | 0.474 |
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ADMET: Excretion
| Clearance (CL): | 8.069 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.781 |
| Drug-inuced Liver Injury (DILI): | 0.301 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.822 | Carcinogencity: | 0.244 |
| Eye Corrosion: | 0.058 | Eye Irritation: | 0.748 |
| Respiratory Toxicity: | 0.025 |
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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 | ||
| ENC004627 |  |
1.000 | D05QDC |  |
0.258 | ||
| ENC004628 |  |
1.000 | D0B1IP |  |
0.255 | ||
| ENC004941 |  |
0.500 | D0L5FY |  |
0.247 | ||
| ENC004626 |  |
0.500 | D06REO |  |
0.244 | ||
| ENC004940 |  |
0.468 | D08VYV |  |
0.229 | ||
| ENC005948 |  |
0.456 | D02XJY |  |
0.228 | ||
| ENC004939 |  |
0.444 | D0O6KE |  |
0.227 | ||
| ENC004634 |  |
0.441 | D03LGG |  |
0.225 | ||
| ENC005949 |  |
0.415 | D0U5CE |  |
0.225 | ||
| ENC005951 |  |
0.415 | D0E9CD |  |
0.219 | ||