NPs Basic Information
|
Name |
Koninginin D
|
| Molecular Formula | C16H26O5 | |
| IUPAC Name* |
(2S,4R,8R)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-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)O)O
|
|
| InChI |
InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12+,13+,14-/m0/s1
|
|
| InChIKey |
YSFPWLQJKYZZEG-ASEORRQLSA-N
|
|
| Synonyms |
Koninginin D; CHEMBL467402; SCHEMBL20203698; DTXSID901043583; 119903-56-9
|
|
| CAS | 119903-56-9 | |
| PubChem CID | 10968536 | |
| ChEMBL ID | CHEMBL467402 |
*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: | 298.37 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.653 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.706 | MDCK Permeability: | 0.00003050 |
| Pgp-inhibitor: | 0.853 | Pgp-substrate: | 0.933 |
| Human Intestinal Absorption (HIA): | 0.765 | 20% Bioavailability (F20%): | 0.913 |
| 30% Bioavailability (F30%): | 0.051 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.411 | Plasma Protein Binding (PPB): | 44.59% |
| Volume Distribution (VD): | 1.241 | Fu: | 49.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.476 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.349 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.545 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.123 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.094 |
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ADMET: Excretion
| Clearance (CL): | 12.781 | Half-life (T1/2): | 0.82 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.208 |
| Drug-inuced Liver Injury (DILI): | 0.094 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.878 | Maximum Recommended Daily Dose: | 0.122 |
| Skin Sensitization: | 0.096 | Carcinogencity: | 0.296 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.082 |
| Respiratory Toxicity: | 0.048 |
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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 | ||
| ENC002691 |  |
0.776 | D0V0IX |  |
0.320 | ||
| ENC003134 |  |
0.758 | D0I4DQ |  |
0.296 | ||
| ENC003975 |  |
0.722 | D01WUA |  |
0.292 | ||
| ENC002643 |  |
0.676 | D06FEA |  |
0.283 | ||
| ENC005927 |  |
0.676 | D0L7AS |  |
0.269 | ||
| ENC002146 |  |
0.676 | D0XN8C |  |
0.258 | ||
| ENC005892 |  |
0.608 | D0N3NO |  |
0.245 | ||
| ENC005467 |  |
0.608 | D00CTS |  |
0.245 | ||
| ENC005888 |  |
0.589 | D00HCQ |  |
0.235 | ||
| ENC005887 |  |
0.506 | D04RGA |  |
0.235 | ||