NPs Basic Information
|
Name |
2(5H)-Furanone, 5-[(1S,7S)-1,7-dihydroxyoctyl]-, (5S)-
|
| Molecular Formula | C12H20O4 | |
| IUPAC Name* |
(2S)-2-[(1S,7S)-1,7-dihydroxyoctyl]-2H-furan-5-one
|
|
| SMILES |
C[C@@H](CCCCC[C@@H]([C@@H]1C=CC(=O)O1)O)O
|
|
| InChI |
InChI=1S/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3/t9-,10-,11-/m0/s1
|
|
| InChIKey |
XQIRBHFARGUNIX-DCAQKATOSA-N
|
|
| Synonyms |
164521-26-0; Isocladospolide B; Iso-cladospolide B; DTXSID60468546; 2(5H)-Furanone, 5-[(1S,7S)-1,7-dihydroxyoctyl]-, (5S)-
|
|
| CAS | 164521-26-0 | |
| PubChem CID | 11557663 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 228.28 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.513 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.869 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.992 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.939 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.128 | Plasma Protein Binding (PPB): | 79.27% |
| Volume Distribution (VD): | 3.155 | Fu: | 35.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.09 | CYP1A2-substrate: | 0.762 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.151 |
| CYP2C9-inhibitor: | 0.109 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.578 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.144 |
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ADMET: Excretion
| Clearance (CL): | 11.549 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.089 | Maximum Recommended Daily Dose: | 0.842 |
| Skin Sensitization: | 0.146 | Carcinogencity: | 0.908 |
| Eye Corrosion: | 0.201 | Eye Irritation: | 0.898 |
| Respiratory Toxicity: | 0.229 |
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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 | ||
| ENC004084 |  |
0.458 | D0D9NY |  |
0.216 | ||
| ENC004082 |  |
0.419 | D0I4DQ |  |
0.215 | ||
| ENC003308 |  |
0.403 | D0V0IX |  |
0.213 | ||
| ENC004708 |  |
0.403 | D00DEF |  |
0.213 | ||
| ENC005500 |  |
0.403 | D0G2KD |  |
0.205 | ||
| ENC005466 |  |
0.397 | D0N3NO |  |
0.204 | ||
| ENC004422 |  |
0.380 | D06FEA |  |
0.202 | ||
| ENC005187 |  |
0.378 | D02RQU |  |
0.202 | ||
| ENC000420 |  |
0.365 | D0P1RL |  |
0.198 | ||
| ENC005793 |  |
0.337 | D01WUA |  |
0.194 | ||