NPs Basic Information
|
Name |
Pregaliellalactone B
|
| Molecular Formula | C11H16O2 | |
| IUPAC Name* |
2-but-3-enyl-4-propyl-2H-furan-5-one
|
|
| SMILES |
C=CCCC1C=C(CCC)C(=O)O1
|
|
| InChI |
InChI=1S/C11H16O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,8,10H,1,4-7H2,2H3
|
|
| InChIKey |
JHWHCAIRIWJSNW-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: |
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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: | 180.25 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.609 | MDCK Permeability: | 0.00003190 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.556 |
| 30% Bioavailability (F30%): | 0.928 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.154 | Plasma Protein Binding (PPB): | 97.28% |
| Volume Distribution (VD): | 0.834 | Fu: | 2.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.613 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.16 | CYP2C19-substrate: | 0.527 |
| CYP2C9-inhibitor: | 0.173 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.102 | CYP2D6-substrate: | 0.903 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 7.999 | Half-life (T1/2): | 0.751 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.133 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.113 | Maximum Recommended Daily Dose: | 0.112 |
| Skin Sensitization: | 0.562 | Carcinogencity: | 0.791 |
| Eye Corrosion: | 0.156 | Eye Irritation: | 0.538 |
| Respiratory Toxicity: | 0.145 |
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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 | ||
| ENC005800 |  |
0.683 | D00MIN |  |
0.222 | ||
| ENC003800 |  |
0.610 | D00SJE |  |
0.209 | ||
| ENC005303 |  |
0.574 | D06NSA |  |
0.209 | ||
| ENC005801 |  |
0.571 | D0W0MF |  |
0.182 | ||
| ENC003677 |  |
0.542 | D0Z5BC |  |
0.180 | ||
| ENC004144 |  |
0.328 | D0L7UQ |  |
0.169 | ||
| ENC004113 |  |
0.313 | D0CT4D |  |
0.169 | ||
| ENC001016 |  |
0.304 | D0O3AB |  |
0.169 | ||
| ENC004678 |  |
0.276 | D0R9EQ |  |
0.169 | ||
| ENC004110 |  |
0.269 | D0O1UZ |  |
0.165 | ||