NPs Basic Information
|
Name |
koninginin O
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
5-hydroxy-2-(6-hydroxyoct-1-enyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
|
|
| SMILES |
CCC(O)CCCC=CC1CC2=C(CCC(O)C2=O)O1
|
|
| InChI |
InChI=1S/C16H24O4/c1-2-11(17)6-4-3-5-7-12-10-13-15(20-12)9-8-14(18)16(13)19/h5,7,11-12,14,17-18H,2-4,6,8-10H2,1H3/b7-5+/t11?,12-,14+/m1/s1
|
|
| InChIKey |
FZBKSBDMZZQUIJ-ZFPCYLHRSA-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: | 280.36 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.58 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.777 | MDCK Permeability: | 0.00002530 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.106 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.808 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.094 | Plasma Protein Binding (PPB): | 95.30% |
| Volume Distribution (VD): | 1.244 | Fu: | 4.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.482 | CYP1A2-substrate: | 0.774 |
| CYP2C19-inhibitor: | 0.27 | CYP2C19-substrate: | 0.114 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.744 |
| CYP2D6-inhibitor: | 0.86 | CYP2D6-substrate: | 0.766 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.179 |
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ADMET: Excretion
| Clearance (CL): | 15.508 | Half-life (T1/2): | 0.88 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.076 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.124 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.447 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.203 |
| Respiratory Toxicity: | 0.599 |
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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 |  |
0.562 | D06FEA |  |
0.263 | ||
| ENC005890 |  |
0.462 | D0V0IX |  |
0.260 | ||
| ENC003574 |  |
0.443 | D0N3NO |  |
0.250 | ||
| ENC005887 |  |
0.443 | D01WUA |  |
0.227 | ||
| ENC005466 |  |
0.443 | D0I4DQ |  |
0.225 | ||
| ENC003134 |  |
0.407 | D05ZTH |  |
0.219 | ||
| ENC003976 |  |
0.402 | D0T2PL |  |
0.211 | ||
| ENC005893 |  |
0.395 | D0X2UE |  |
0.208 | ||
| ENC005467 |  |
0.393 | D0ZI4H |  |
0.205 | ||
| ENC005892 |  |
0.393 | D0Q2XF |  |
0.205 | ||