NPs Basic Information
|
Name |
Exserolide C
|
| Molecular Formula | C16H20O6 | |
| IUPAC Name* |
(2R,3aR,9bS)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
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| SMILES |
CCC[C@@H]1C[C@@H]2[C@@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC
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|
| 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+/m1/s1
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| InChIKey |
VAYQNUBOZLPGDH-UGQGEIBHSA-N
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|
| Synonyms |
Exserolide C; CHEMBL4211073
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|
| CAS | NA | |
| PubChem CID | 139588558 | |
| ChEMBL ID | CHEMBL4211073 |
*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: | 2.9 |
| 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.826 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.405 | Plasma Protein Binding (PPB): | 95.28% |
| Volume Distribution (VD): | 0.793 | Fu: | 3.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.209 | CYP1A2-substrate: | 0.838 |
| CYP2C19-inhibitor: | 0.312 | CYP2C19-substrate: | 0.879 |
| CYP2C9-inhibitor: | 0.536 | CYP2C9-substrate: | 0.818 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.398 |
| CYP3A4-inhibitor: | 0.465 | CYP3A4-substrate: | 0.364 |
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ADMET: Excretion
| Clearance (CL): | 4.881 | Half-life (T1/2): | 0.407 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.473 |
| Drug-inuced Liver Injury (DILI): | 0.796 | AMES Toxicity: | 0.284 |
| Rat Oral Acute Toxicity: | 0.13 | Maximum Recommended Daily Dose: | 0.796 |
| Skin Sensitization: | 0.568 | Carcinogencity: | 0.356 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.302 |
| Respiratory Toxicity: | 0.569 |
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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 |  |
0.318 | ||||
|
D04TDQ |  |
0.304 | ||||
|
D0D4HN |  |
0.281 | ||||
|
D0F7CS |  |
0.277 | ||||
|
D09PJX |  |
0.263 | ||||
|
D06GCK |  |
0.262 | ||||
|
D02LZB |  |
0.259 | ||||
|
D0G4KG |  |
0.253 | ||||
|
D02DKD |  |
0.248 | ||||
|
D09DHY |  |
0.248 | ||||