NPs Basic Information
|
Name |
3-epideoxyradicinol
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
4-hydroxy-2-methyl-7-prop-1-enyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
|
|
| SMILES |
CC=Cc1cc2c(c(=O)o1)C(O)CC(C)O2
|
|
| InChI |
InChI=1S/C12H14O4/c1-3-4-8-6-10-11(12(14)16-8)9(13)5-7(2)15-10/h3-4,6-7,9,13H,5H2,1-2H3/b4-3+
|
|
| InChIKey |
CJYYHIQJJHOGBG-ONEGZZNKSA-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: | 222.24 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.747 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.071 | Pgp-substrate: | 0.056 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.899 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.716 | Plasma Protein Binding (PPB): | 80.37% |
| Volume Distribution (VD): | 0.968 | Fu: | 18.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.517 | CYP1A2-substrate: | 0.899 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.885 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.353 |
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ADMET: Excretion
| Clearance (CL): | 6.088 | Half-life (T1/2): | 0.528 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.925 |
| Drug-inuced Liver Injury (DILI): | 0.741 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.581 | Carcinogencity: | 0.898 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.244 |
| Respiratory Toxicity: | 0.231 |
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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 | ||
| ENC001753 |  |
0.552 | D0EK1D |  |
0.202 | ||
| ENC004404 |  |
0.492 | D02XSA |  |
0.197 | ||
| ENC003662 |  |
0.452 | D0K7LU |  |
0.192 | ||
| ENC004394 |  |
0.383 | D0R2KF |  |
0.188 | ||
| ENC005842 |  |
0.383 | D0S5CH |  |
0.187 | ||
| ENC003969 |  |
0.383 | D0CL9S |  |
0.184 | ||
| ENC005841 |  |
0.383 | D0YX4S |  |
0.180 | ||
| ENC003459 |  |
0.379 | D0G6AB |  |
0.178 | ||
| ENC004795 |  |
0.379 | D0L1WV |  |
0.177 | ||
| ENC006074 |  |
0.333 | D0A2AJ |  |
0.175 | ||