NPs Basic Information
|
Name |
Laciniata furanone F
|
| Molecular Formula | C14H20O3 | |
| IUPAC Name* |
(2R,5R)-2-[(2S)-5-ethenyl-5-methyloxolan-2-yl]-5-prop-1-en-2-yloxolan-3-one
|
|
| SMILES |
CC(=C)[C@H]1CC(=O)[C@H](O1)[C@@H]2CCC(O2)(C)C=C
|
|
| InChI |
InChI=1S/C14H20O3/c1-5-14(4)7-6-11(17-14)13-10(15)8-12(16-13)9(2)3/h5,11-13H,1-2,6-8H2,3-4H3/t11-,12+,13-,14?/m0/s1
|
|
| InChIKey |
JFVWSTQFYSQOMC-WJLOJVBCSA-N
|
|
| Synonyms |
Laciniata furanone F
|
|
| CAS | NA | |
| PubChem CID | 91752787 | |
| 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: | 236.31 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.706 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.541 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.674 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.391 | Plasma Protein Binding (PPB): | 58.43% |
| Volume Distribution (VD): | 1.325 | Fu: | 40.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.796 |
| CYP2C19-inhibitor: | 0.077 | CYP2C19-substrate: | 0.858 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.5 |
| CYP3A4-inhibitor: | 0.311 | CYP3A4-substrate: | 0.372 |
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ADMET: Excretion
| Clearance (CL): | 8.847 | Half-life (T1/2): | 0.59 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.517 |
| Drug-inuced Liver Injury (DILI): | 0.244 | AMES Toxicity: | 0.503 |
| Rat Oral Acute Toxicity: | 0.521 | Maximum Recommended Daily Dose: | 0.337 |
| Skin Sensitization: | 0.368 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.515 | Eye Irritation: | 0.846 |
| Respiratory Toxicity: | 0.849 |
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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 | ||
| ENC002417 |  |
0.442 | D0A2AJ |  |
0.231 | ||
| ENC002272 |  |
0.338 | D0H1QY |  |
0.230 | ||
| ENC002100 |  |
0.322 | D0S3WH |  |
0.214 | ||
| ENC000567 |  |
0.316 | D0H2MO |  |
0.205 | ||
| ENC001895 |  |
0.308 | D0K7LU |  |
0.203 | ||
| ENC001925 |  |
0.308 | D0F7CS |  |
0.196 | ||
| ENC002721 |  |
0.284 | D0U3GL |  |
0.189 | ||
| ENC002719 |  |
0.284 | D0D2VS |  |
0.189 | ||
| ENC003594 |  |
0.282 | D00CTS |  |
0.188 | ||
| ENC003343 |  |
0.272 | D04VIS |  |
0.188 | ||