NPs Basic Information
|
Name |
Exserolide B
|
| Molecular Formula | C16H20O6 | |
| IUPAC Name* |
(2S,3aR,9bS)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
|
|
| SMILES |
CCC[C@H]1C[C@@H]2[C@@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC
|
|
| InChI |
InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14-/m0/s1
|
|
| InChIKey |
VAYQNUBOZLPGDH-UPLXVJCVSA-N
|
|
| Synonyms |
Exserolide B; CHEMBL4206189
|
|
| CAS | NA | |
| PubChem CID | 139584248 | |
| ChEMBL ID | CHEMBL4206189 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.9 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.86 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00002800 |
| Pgp-inhibitor: | 0.116 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.506 | Plasma Protein Binding (PPB): | 91.11% |
| Volume Distribution (VD): | 0.739 | Fu: | 5.84% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.197 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.242 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.353 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.492 |
| CYP3A4-inhibitor: | 0.484 | CYP3A4-substrate: | 0.315 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.897 | Half-life (T1/2): | 0.395 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.539 |
| Drug-inuced Liver Injury (DILI): | 0.656 | AMES Toxicity: | 0.362 |
| Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.535 |
| Skin Sensitization: | 0.747 | Carcinogencity: | 0.627 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.23 |
| Respiratory Toxicity: | 0.752 |
——————————————————————————————————————————
*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 | ||
| ENC000799 |  |
1.000 | D0L1JW |  |
0.318 | ||
| ENC003801 |  |
1.000 | D04TDQ |  |
0.304 | ||
| ENC003205 |  |
0.776 | D0D4HN |  |
0.281 | ||
| ENC002512 |  |
0.771 | D0F7CS |  |
0.277 | ||
| ENC005388 |  |
0.771 | D09PJX |  |
0.263 | ||
| ENC002513 |  |
0.771 | D06GCK |  |
0.262 | ||
| ENC002527 |  |
0.722 | D02LZB |  |
0.259 | ||
| ENC003791 |  |
0.722 | D0G4KG |  |
0.253 | ||
| ENC003705 |  |
0.722 | D02DKD |  |
0.248 | ||
| ENC005556 |  |
0.557 | D09DHY |  |
0.248 | ||