NPs Basic Information
|
Name |
Exserolide F
|
| Molecular Formula | C16H20O6 | |
| IUPAC Name* |
3-[(2R,4S)-2,4-dihydroxyheptyl]-6,8-dihydroxyisochromen-1-one
|
|
| SMILES |
CCC[C@@H](C[C@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O)O
|
|
| InChI |
InChI=1S/C16H20O6/c1-2-3-10(17)6-12(19)7-13-5-9-4-11(18)8-14(20)15(9)16(21)22-13/h4-5,8,10,12,17-20H,2-3,6-7H2,1H3/t10-,12+/m0/s1
|
|
| InChIKey |
HAVDCISWEFIHPB-CMPLNLGQSA-N
|
|
| Synonyms |
Exserolide F
|
|
| CAS | NA | |
| PubChem CID | 101904857 | |
| 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: | 308.33 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.651 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.026 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.999 |
| Human Intestinal Absorption (HIA): | 0.088 | 20% Bioavailability (F20%): | 0.994 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 73.60% |
| Volume Distribution (VD): | 0.962 | Fu: | 33.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.879 | CYP1A2-substrate: | 0.469 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.103 |
| CYP2C9-inhibitor: | 0.59 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.098 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 12.82 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.274 |
| Drug-inuced Liver Injury (DILI): | 0.476 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.98 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.401 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.879 |
| Respiratory Toxicity: | 0.44 |
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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 | ||
| ENC005393 |  |
0.836 | D04AIT |  |
0.311 | ||
| ENC005299 |  |
0.781 | D0K8KX |  |
0.304 | ||
| ENC004438 |  |
0.781 | D04XEG |  |
0.274 | ||
| ENC005394 |  |
0.781 | D02UFG |  |
0.266 | ||
| ENC004556 |  |
0.656 | D07MGA |  |
0.260 | ||
| ENC001569 |  |
0.656 | D0U3YB |  |
0.250 | ||
| ENC002320 |  |
0.652 | D0M8RC |  |
0.244 | ||
| ENC004995 |  |
0.652 | D02FCQ |  |
0.240 | ||
| ENC002509 |  |
0.609 | D07EXH |  |
0.235 | ||
| ENC001951 |  |
0.578 | D0J7RK |  |
0.232 | ||