NPs Basic Information
|
Name |
Quadricinctone A
|
| Molecular Formula | C14H18O5 | |
| IUPAC Name* |
(3R)-3-[(1S)-1-hydroxyethyl]-5,7-dimethoxy-3,4-dimethyl-2-benzofuran-1-one
|
|
| SMILES |
CC1=C2C(=C(C=C1OC)OC)C(=O)O[C@@]2(C)[C@H](C)O
|
|
| InChI |
InChI=1S/C14H18O5/c1-7-9(17-4)6-10(18-5)11-12(7)14(3,8(2)15)19-13(11)16/h6,8,15H,1-5H3/t8-,14-/m0/s1
|
|
| InChIKey |
WJQCSAGPGDFAGH-RTHLEPHNSA-N
|
|
| Synonyms |
Quadricinctone A
|
|
| CAS | NA | |
| PubChem CID | 156581370 | |
| 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: | 266.29 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.851 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.67 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.08 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.03 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 58.10% |
| Volume Distribution (VD): | 1.126 | Fu: | 29.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.683 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.889 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.627 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.699 |
| CYP3A4-inhibitor: | 0.194 | CYP3A4-substrate: | 0.463 |
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ADMET: Excretion
| Clearance (CL): | 8.898 | Half-life (T1/2): | 0.619 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.196 |
| Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.205 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.094 |
| Skin Sensitization: | 0.297 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.046 | Eye Irritation: | 0.694 |
| Respiratory Toxicity: | 0.303 |
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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 | ||
| ENC002745 |  |
0.732 | D0C1SF |  |
0.353 | ||
| ENC004498 |  |
0.727 | D09GYT |  |
0.286 | ||
| ENC004501 |  |
0.717 | D09PJX |  |
0.281 | ||
| ENC004499 |  |
0.690 | D06GCK |  |
0.266 | ||
| ENC004500 |  |
0.633 | D02LZB |  |
0.263 | ||
| ENC002877 |  |
0.500 | D0G4KG |  |
0.256 | ||
| ENC005907 |  |
0.485 | D0L5FY |  |
0.256 | ||
| ENC001379 |  |
0.435 | D00WVW |  |
0.252 | ||
| ENC005042 |  |
0.431 | D06TQZ |  |
0.250 | ||
| ENC005163 |  |
0.431 | D08CCE |  |
0.250 | ||