NPs Basic Information
|
Name |
koninginin V
|
| Molecular Formula | C20H36O6 | |
| IUPAC Name* |
8-hydroxy-4-(3-hydroxybutan-2-yloxy)-2-(1-hydroxyethyl)-2,3,4,6,7,8-hexahydrochromen-5-one;pentane
|
|
| SMILES |
CC(O)C(C)OC1CC(C(C)O)OC2=C1C(=O)CCC2O.CCCCC
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|
| InChI |
InChI=1S/C15H24O6.C5H12/c1-7(16)9(3)20-13-6-12(8(2)17)21-15-11(19)5-4-10(18)14(13)15;1-3-5-4-2/h7-9,11-13,16-17,19H,4-6H2,1-3H3;3-5H2,1-2H3/t7-,8+,9-,11-,12+,13-;/m1./s1
|
|
| InChIKey |
CXXGHRRPQZGNOW-UZHVHCBQSA-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: | 372.5 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.832 | MDCK Permeability: | 0.00010099 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.105 |
| Human Intestinal Absorption (HIA): | 0.219 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.397 | Plasma Protein Binding (PPB): | 21.79% |
| Volume Distribution (VD): | 0.884 | Fu: | 59.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.13 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.75 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.315 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.339 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 9.741 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.43 |
| Drug-inuced Liver Injury (DILI): | 0.276 | AMES Toxicity: | 0.054 |
| Rat Oral Acute Toxicity: | 0.824 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.024 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.011 |
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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 |  |
0.529 | D08SVH |  |
0.248 | ||
| ENC003975 |  |
0.500 | D0L7AS |  |
0.222 | ||
| ENC002090 |  |
0.477 | D0G5CF |  |
0.218 | ||
| ENC005888 |  |
0.413 | D0T2PL |  |
0.218 | ||
| ENC005892 |  |
0.398 | D0Q0EX |  |
0.216 | ||
| ENC005467 |  |
0.398 | D0K5WS |  |
0.215 | ||
| ENC005887 |  |
0.396 | D07CNL |  |
0.214 | ||
| ENC005927 |  |
0.389 | D01WUA |  |
0.213 | ||
| ENC002146 |  |
0.389 | D06WTZ |  |
0.211 | ||
| ENC002643 |  |
0.389 | D03SXE |  |
0.211 | ||