NPs Basic Information
|
Name |
diaporchromanone C
|
| Molecular Formula | C16H18O8 | |
| IUPAC Name* |
methyl8-hydroxy-3-(1-hydroxy-3-oxobutyl)-7-methoxy-4-oxo-2,3-dihydrochromene-5-carboxylate
|
|
| SMILES |
COC(=O)c1cc(OC)c(O)c2c1C(=O)C(C(O)CC(C)=O)CO2
|
|
| InChI |
InChI=1S/C16H18O8/c1-7(17)4-10(18)9-6-24-15-12(13(9)19)8(16(21)23-3)5-11(22-2)14(15)20/h5,9-10,18,20H,4,6H2,1-3H3/t9-,10+/m1/s1
|
|
| InChIKey |
AOKKLGRSAUZHNS-ZJUUUORDSA-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: | 338.31 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.767 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.067 | MDCK Permeability: | 0.00000476 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.439 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.138 | Plasma Protein Binding (PPB): | 75.87% |
| Volume Distribution (VD): | 1.172 | Fu: | 29.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.909 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.76 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.356 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.226 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.244 |
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ADMET: Excretion
| Clearance (CL): | 5.055 | Half-life (T1/2): | 0.822 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.286 |
| Drug-inuced Liver Injury (DILI): | 0.564 | AMES Toxicity: | 0.104 |
| Rat Oral Acute Toxicity: | 0.43 | Maximum Recommended Daily Dose: | 0.702 |
| Skin Sensitization: | 0.657 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.052 |
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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 | ||
| ENC004955 |  |
1.000 | D00WVW |  |
0.254 | ||
| ENC004951 |  |
0.437 | D0C1SF |  |
0.252 | ||
| ENC004950 |  |
0.437 | D0F7CS |  |
0.248 | ||
| ENC003859 |  |
0.396 | D0A1DH |  |
0.241 | ||
| ENC005328 |  |
0.391 | D04OSE |  |
0.236 | ||
| ENC004953 |  |
0.387 | D06GCK |  |
0.231 | ||
| ENC004952 |  |
0.379 | D09DHY |  |
0.231 | ||
| ENC003858 |  |
0.375 | D0S5CU |  |
0.230 | ||
| ENC004956 |  |
0.366 | D06TQZ |  |
0.229 | ||
| ENC003141 |  |
0.356 | D02XJY |  |
0.228 | ||