NPs Basic Information
|
Name |
citreoisocoumarinol
|
| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
3-(2,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
|
|
| SMILES |
CC(O)CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1
|
|
| 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-/m1/s1
|
|
| InChIKey |
CQXZVXNVRFIVCN-VXNVDRBHSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 280.28 | ALogp: | 0.9 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.165 | MDCK Permeability: | 0.00004310 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.301 | 20% Bioavailability (F20%): | 0.973 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 56.64% |
| Volume Distribution (VD): | 0.917 | Fu: | 42.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.737 | CYP1A2-substrate: | 0.363 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.21 | CYP2C9-substrate: | 0.914 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.324 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 13.204 | Half-life (T1/2): | 0.804 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.182 |
| Drug-inuced Liver Injury (DILI): | 0.491 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.889 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.786 |
| Respiratory Toxicity: | 0.144 |
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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 | ||
 |
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 | ||||