NPs Basic Information
|
Name |
Exserolide A
|
| Molecular Formula | C16H20O7 | |
| IUPAC Name* |
(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
|
|
| SMILES |
CC[C@H]([C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC)O
|
|
| InChI |
InChI=1S/C16H20O7/c1-4-8(17)9-6-11-14(22-9)7-5-10(20-2)15(21-3)13(18)12(7)16(19)23-11/h5,8-9,11,14,17-18H,4,6H2,1-3H3/t8-,9-,11-,14-/m1/s1
|
|
| InChIKey |
IELGRTIPFVIRGM-RSVSFAPFSA-N
|
|
| Synonyms |
Exserolide A; CHEMBL4218443
|
|
| CAS | NA | |
| PubChem CID | 139586663 | |
| ChEMBL ID | CHEMBL4218443 |
*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: | 324.32 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.819 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.177 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.275 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.773 | Plasma Protein Binding (PPB): | 72.00% |
| Volume Distribution (VD): | 0.875 | Fu: | 11.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.096 | CYP1A2-substrate: | 0.708 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.848 |
| CYP2C9-inhibitor: | 0.093 | CYP2C9-substrate: | 0.759 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.29 |
| CYP3A4-inhibitor: | 0.224 | CYP3A4-substrate: | 0.273 |
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ADMET: Excretion
| Clearance (CL): | 5.24 | Half-life (T1/2): | 0.634 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.279 |
| Drug-inuced Liver Injury (DILI): | 0.487 | AMES Toxicity: | 0.184 |
| Rat Oral Acute Toxicity: | 0.175 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.416 | Carcinogencity: | 0.223 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.112 |
| Respiratory Toxicity: | 0.469 |
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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 | ||
 |
D0L1JW |  |
0.312 | ||||
|
D04TDQ |  |
0.298 | ||||
|
D0D4HN |  |
0.276 | ||||
|
D0F7CS |  |
0.272 | ||||
|
D09PJX |  |
0.270 | ||||
|
D06GCK |  |
0.269 | ||||
|
D02LZB |  |
0.255 | ||||
|
D0G4KG |  |
0.247 | ||||
|
D09DHY |  |
0.243 | ||||
|
D0C1SF |  |
0.243 | ||||