NPs Basic Information
|
Name |
7-O-methylkoninginin B
|
| Molecular Formula | C17H28O5 | |
| IUPAC Name* |
6-hydroxy-2-(1-hydroxyheptyl)-4-methoxy-2,3,4,6,7,8-hexahydrochromen-5-one
|
|
| SMILES |
CCCCCCC(O)C1CC(OC)C2=C(CCC(O)C2=O)O1
|
|
| InChI |
InChI=1S/C17H28O5/c1-3-4-5-6-7-11(18)14-10-15(21-2)16-13(22-14)9-8-12(19)17(16)20/h11-12,14-15,18-19H,3-10H2,1-2H3/t11-,12+,14-,15+/m0/s1
|
|
| InChIKey |
ZGBVAAJYWMQSFD-MYZSUADSSA-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: | 312.41 | ALogp: | 2.1 |
| 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: | -4.67 | MDCK Permeability: | 0.00003400 |
| Pgp-inhibitor: | 0.569 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.17 | 20% Bioavailability (F20%): | 0.092 |
| 30% Bioavailability (F30%): | 0.278 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.813 | Plasma Protein Binding (PPB): | 77.71% |
| Volume Distribution (VD): | 0.594 | Fu: | 18.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.329 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.099 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.211 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 11.139 | Half-life (T1/2): | 0.283 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.184 |
| Drug-inuced Liver Injury (DILI): | 0.215 | AMES Toxicity: | 0.384 |
| Rat Oral Acute Toxicity: | 0.669 | Maximum Recommended Daily Dose: | 0.292 |
| Skin Sensitization: | 0.517 | Carcinogencity: | 0.196 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.122 |
| Respiratory Toxicity: | 0.171 |
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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 | ||
 |
D0V0IX |  |
0.297 | ||||
|
D01WUA |  |
0.284 | ||||
|
D0I4DQ |  |
0.275 | ||||
|
D0L7AS |  |
0.274 | ||||
|
D06FEA |  |
0.262 | ||||
|
D0XN8C |  |
0.250 | ||||
|
D0ZI4H |  |
0.250 | ||||
|
D00HCQ |  |
0.240 | ||||
|
D09ANG |  |
0.239 | ||||
|
D00CTS |  |
0.239 | ||||