NPs Basic Information
|
Name |
LL-P880α
|
| Molecular Formula | C11H18O4 | |
| IUPAC Name* |
2-(1-hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one
|
|
| SMILES |
CCCCC(O)C1CC(OC)=CC(=O)O1
|
|
| InChI |
InChI=1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
|
|
| InChIKey |
YFIMUDXPJZVJJO-UWVGGRQHSA-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: | 214.26 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.553 | MDCK Permeability: | 0.00004610 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.108 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.893 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.937 | Plasma Protein Binding (PPB): | 36.06% |
| Volume Distribution (VD): | 0.721 | Fu: | 51.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.089 | CYP1A2-substrate: | 0.26 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.846 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.404 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.41 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.316 |
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ADMET: Excretion
| Clearance (CL): | 10.575 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.404 |
| Drug-inuced Liver Injury (DILI): | 0.307 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.103 | Maximum Recommended Daily Dose: | 0.753 |
| Skin Sensitization: | 0.959 | Carcinogencity: | 0.283 |
| Eye Corrosion: | 0.498 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.552 |
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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 | ||
| ENC000980 |  |
1.000 | D0L1WV |  |
0.304 | ||
| ENC005201 |  |
0.647 | D0ZI4H |  |
0.224 | ||
| ENC002876 |  |
0.647 | D0N3NO |  |
0.211 | ||
| ENC005858 |  |
0.647 | D0CT4D |  |
0.209 | ||
| ENC002838 |  |
0.479 | D0V0IX |  |
0.207 | ||
| ENC005200 |  |
0.479 | D01WUA |  |
0.200 | ||
| ENC005577 |  |
0.456 | D07AHW |  |
0.200 | ||
| ENC000899 |  |
0.426 | D0L7AS |  |
0.198 | ||
| ENC005564 |  |
0.390 | D00HCQ |  |
0.198 | ||
| ENC005467 |  |
0.360 | D0Y3KG |  |
0.196 | ||