NPs Basic Information
|
Name |
LL-P880b
|
| Molecular Formula | C11H18O5 | |
| IUPAC Name* |
2-(1,2-dihydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one
|
|
| SMILES |
CCCC(O)C(O)C1CC(OC)=CC(=O)O1
|
|
| InChI |
InChI=1S/C11H18O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h6,8-9,11-12,14H,3-5H2,1-2H3/t8-,9?,11+/m1/s1
|
|
| InChIKey |
YLHOHANRUSKHKO-RTVRGBPTSA-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: | 230.26 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00022598 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.119 |
| Human Intestinal Absorption (HIA): | 0.858 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.916 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.776 | Plasma Protein Binding (PPB): | 20.47% |
| Volume Distribution (VD): | 0.573 | Fu: | 58.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.145 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.828 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.454 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.333 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 8.588 | Half-life (T1/2): | 0.872 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.282 |
| Drug-inuced Liver Injury (DILI): | 0.342 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.632 |
| Skin Sensitization: | 0.901 | Carcinogencity: | 0.15 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.241 |
| Respiratory Toxicity: | 0.393 |
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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 | ||
| ENC005858 |  |
1.000 | D0L1WV |  |
0.296 | ||
| ENC002876 |  |
0.654 | D0ZI4H |  |
0.196 | ||
| ENC000980 |  |
0.647 | D07AHW |  |
0.194 | ||
| ENC005857 |  |
0.647 | D0Y3KG |  |
0.190 | ||
| ENC005200 |  |
0.460 | D09SSC |  |
0.189 | ||
| ENC002838 |  |
0.460 | D0Q9YT |  |
0.187 | ||
| ENC005859 |  |
0.410 | D04YPN |  |
0.186 | ||
| ENC005632 |  |
0.397 | D0CT4D |  |
0.186 | ||
| ENC005577 |  |
0.393 | D00NPP |  |
0.184 | ||
| ENC003466 |  |
0.309 | D0S2IQ |  |
0.182 | ||