NPs Basic Information
|
Name |
12-Epicitreoisocoumarinol
|
| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
3-[(2R,4S)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
|
|
| SMILES |
C[C@@H](C[C@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O)O
|
|
| InChI |
InChI=1S/C14H16O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6-7,9,15-18H,2,5H2,1H3/t7-,9+/m0/s1
|
|
| InChIKey |
CQXZVXNVRFIVCN-IONNQARKSA-N
|
|
| Synonyms |
12-epicitreoisocoumarinol; DTXSID001348976; 2230783-65-8
|
|
| CAS | 2230783-65-8 | |
| PubChem CID | 156583104 | |
| ChEMBL ID | NA |
*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: | 280.27 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.671 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.219 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.042 | 20% Bioavailability (F20%): | 0.901 |
| 30% Bioavailability (F30%): | 0.998 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 55.50% |
| Volume Distribution (VD): | 0.951 | Fu: | 46.14% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.791 | CYP1A2-substrate: | 0.174 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.34 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.277 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.137 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.837 | Half-life (T1/2): | 0.856 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.353 |
| Drug-inuced Liver Injury (DILI): | 0.638 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.974 |
| Skin Sensitization: | 0.917 | Carcinogencity: | 0.4 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.865 |
| Respiratory Toxicity: | 0.279 |
——————————————————————————————————————————
*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 | ||
 |
D04AIT |  |
0.333 | ||||
|
D0K8KX |  |
0.326 | ||||
|
D04XEG |  |
0.307 | ||||
|
D02UFG |  |
0.306 | ||||
|
D0U3YB |  |
0.281 | ||||
|
D07MGA |  |
0.278 | ||||
|
D02FCQ |  |
0.268 | ||||
|
D0M8RC |  |
0.263 | ||||
|
D07EXH |  |
0.258 | ||||
|
D0I8FI |  |
0.253 | ||||