NPs Basic Information
|
Name |
dihydroradicinin
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
3-hydroxy-2-methyl-7-propyl-2,3-dihydropyrano[3,2-c]pyran-4,5-dione
|
|
| SMILES |
CCCc1cc2c(c(=O)o1)C(=O)C(O)C(C)O2
|
|
| InChI |
InChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6,10,13H,3-4H2,1-2H3/t6-,10-/m0/s1
|
|
| InChIKey |
BSUSLLVRDNRCFE-WKEGUHRASA-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: | 238.24 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.841 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00003810 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.454 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.236 | Plasma Protein Binding (PPB): | 82.21% |
| Volume Distribution (VD): | 0.663 | Fu: | 17.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.823 | CYP1A2-substrate: | 0.857 |
| CYP2C19-inhibitor: | 0.231 | CYP2C19-substrate: | 0.774 |
| CYP2C9-inhibitor: | 0.147 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.753 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 1.211 | Half-life (T1/2): | 0.341 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.675 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.111 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.148 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.244 |
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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 |  |
0.614 | D06FVX |  |
0.227 | ||
| ENC002796 |  |
0.400 | D00MIN |  |
0.226 | ||
| ENC004402 |  |
0.364 | D03KXY |  |
0.213 | ||
| ENC004625 |  |
0.355 | D00HCQ |  |
0.213 | ||
| ENC004991 |  |
0.333 | D0P1FO |  |
0.209 | ||
| ENC004363 |  |
0.333 | D07UXP |  |
0.207 | ||
| ENC002669 |  |
0.328 | D0K7LU |  |
0.203 | ||
| ENC001763 |  |
0.324 | D0AZ8C |  |
0.200 | ||
| ENC004199 |  |
0.323 | D0L7AS |  |
0.200 | ||
| ENC005567 |  |
0.323 | D0R2KF |  |
0.198 | ||