NPs Basic Information
|
Name |
Citreoisocoumarin
|
| Molecular Formula | C14H14O6 | |
| IUPAC Name* |
6,8-dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]isochromen-1-one
|
|
| SMILES |
CC(=O)C[C@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O
|
|
| InChI |
InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1
|
|
| InChIKey |
OSPHTXUUCFLMQA-SECBINFHSA-N
|
|
| Synonyms |
Citreoisocoumarin; (?)-Citreoisocoumarin; CHEMBL3086840; CHEBI:177816; 6,8-dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]isochromen-1-one; 6,8-Dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-1H-isochromen-1-one
|
|
| CAS | NA | |
| PubChem CID | 15071544 | |
| ChEMBL ID | CHEMBL3086840 |
*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: | 278.26 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.782 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.873 | MDCK Permeability: | 0.00000854 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.972 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 67.69% |
| Volume Distribution (VD): | 0.734 | Fu: | 34.91% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.816 | CYP1A2-substrate: | 0.752 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.27 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.461 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.162 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.464 | Half-life (T1/2): | 0.877 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.145 |
| Drug-inuced Liver Injury (DILI): | 0.409 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.764 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.131 | Eye Irritation: | 0.868 |
| Respiratory Toxicity: | 0.154 |
——————————————————————————————————————————
*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 | ||
| ENC004995 |  |
1.000 | D04AIT |  |
0.318 | ||
| ENC005393 |  |
0.738 | D0K8KX |  |
0.310 | ||
| ENC004556 |  |
0.724 | D0E3OF |  |
0.280 | ||
| ENC001569 |  |
0.724 | D07MGA |  |
0.278 | ||
| ENC004438 |  |
0.714 | D02UFG |  |
0.270 | ||
| ENC005299 |  |
0.714 | D08HVR |  |
0.264 | ||
| ENC005394 |  |
0.714 | D04XEG |  |
0.264 | ||
| ENC003206 |  |
0.652 | D0M8RC |  |
0.263 | ||
| ENC002509 |  |
0.641 | D05HFY |  |
0.260 | ||
| ENC001951 |  |
0.638 | D07EXH |  |
0.258 | ||