NPs Basic Information
|
Name |
koninginin P
|
| Molecular Formula | C16H26O5 | |
| IUPAC Name* |
2-(1,6-dihydroxyheptyl)-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
|
|
| SMILES |
CC(O)CCCCC(O)C1CCC2=C(CCC(O)C2=O)O1
|
|
| InChI |
InChI=1S/C16H26O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h10,12-13,15,17-19H,2-9H2,1H3/t10?,12-,13-,15-/m0/s1
|
|
| InChIKey |
NQZOPMCOKBZUEM-VPFVFLMUSA-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: | 298.38 | ALogp: | 1.4 |
| 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: | -4.808 | MDCK Permeability: | 0.00007130 |
| Pgp-inhibitor: | 0.356 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.558 | 20% Bioavailability (F20%): | 0.049 |
| 30% Bioavailability (F30%): | 0.89 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.779 | Plasma Protein Binding (PPB): | 56.02% |
| Volume Distribution (VD): | 0.422 | Fu: | 33.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.556 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.522 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.416 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.374 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 10.348 | Half-life (T1/2): | 0.572 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.255 |
| Drug-inuced Liver Injury (DILI): | 0.192 | AMES Toxicity: | 0.22 |
| Rat Oral Acute Toxicity: | 0.42 | Maximum Recommended Daily Dose: | 0.442 |
| Skin Sensitization: | 0.522 | Carcinogencity: | 0.237 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.197 |
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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 | ||
| ENC005891 |  |
0.785 | D0Z1UA |  |
0.237 | ||
| ENC003574 |  |
0.731 | D08SVH |  |
0.228 | ||
| ENC005890 |  |
0.681 | D02ZGI |  |
0.228 | ||
| ENC005887 |  |
0.589 | D0K5WS |  |
0.225 | ||
| ENC002146 |  |
0.562 | D04VIS |  |
0.223 | ||
| ENC005927 |  |
0.562 | D01WUA |  |
0.223 | ||
| ENC002643 |  |
0.562 | D0V0IX |  |
0.219 | ||
| ENC005893 |  |
0.544 | D0T2PL |  |
0.217 | ||
| ENC003134 |  |
0.526 | D02VPX |  |
0.211 | ||
| ENC005892 |  |
0.488 | D07AHW |  |
0.203 | ||