NPs Basic Information
|
Name |
7-O-methylkoninginin D
|
| Molecular Formula | C17H28O5 | |
| IUPAC Name* |
(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-4-methoxy-2,3,4,6,7,8-hexahydrochromen-5-one
|
|
| SMILES |
CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)OC)O
|
|
| InChI |
InChI=1S/C17H28O5/c1-3-4-5-6-7-11(18)14-10-15(21-2)16-12(19)8-9-13(20)17(16)22-14/h11,13-15,18,20H,3-10H2,1-2H3/t11-,13+,14-,15+/m0/s1
|
|
| InChIKey |
KZJHCFVWRNCUKY-PMOUVXMZSA-N
|
|
| Synonyms |
7-O-methylkoninginin D; CHEMBL1099203
|
|
| CAS | NA | |
| PubChem CID | 46833400 | |
| ChEMBL ID | CHEMBL1099203 |
*Note: the IUPAC Name was collected from PubChem.
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: | 312.4 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.707 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.914 | Pgp-substrate: | 0.37 |
| Human Intestinal Absorption (HIA): | 0.269 | 20% Bioavailability (F20%): | 0.961 |
| 30% Bioavailability (F30%): | 0.645 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.423 | Plasma Protein Binding (PPB): | 53.91% |
| Volume Distribution (VD): | 1.088 | Fu: | 32.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.444 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.727 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.157 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 14.173 | Half-life (T1/2): | 0.807 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.273 |
| Drug-inuced Liver Injury (DILI): | 0.239 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.909 | Maximum Recommended Daily Dose: | 0.527 |
| Skin Sensitization: | 0.207 | Carcinogencity: | 0.537 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.091 |
| Respiratory Toxicity: | 0.062 |
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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 | ||
| ENC003975 |  |
0.814 | D0V0IX |  |
0.297 | ||
| ENC002090 |  |
0.776 | D01WUA |  |
0.284 | ||
| ENC005892 |  |
0.768 | D0I4DQ |  |
0.275 | ||
| ENC005467 |  |
0.768 | D0L7AS |  |
0.274 | ||
| ENC002643 |  |
0.648 | D06FEA |  |
0.262 | ||
| ENC005927 |  |
0.648 | D0XN8C |  |
0.250 | ||
| ENC002146 |  |
0.648 | D0ZI4H |  |
0.250 | ||
| ENC005888 |  |
0.622 | D00HCQ |  |
0.240 | ||
| ENC003134 |  |
0.608 | D0N3NO |  |
0.239 | ||
| ENC005889 |  |
0.529 | D09ANG |  |
0.239 | ||