NPs Basic Information
|
Name |
Koninginol C
|
| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
2,6,10-trimethyldodeca-6,10-diene-2,3,4,12-tetrol
|
|
| SMILES |
CC(=CCO)CCC=C(C)CC(O)C(O)C(C)(C)O
|
|
| InChI |
InChI=1S/C15H28O4/c1-11(8-9-16)6-5-7-12(2)10-13(17)14(18)15(3,4)19/h7-8,13-14,16-19H,5-6,9-10H2,1-4H3/b11-8-,12-7+
|
|
| InChIKey |
DZBUOAADVHEWGR-MVOOLVRYSA-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: | 272.38 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.51 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.692 | MDCK Permeability: | 0.00032109 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.112 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.607 | Plasma Protein Binding (PPB): | 75.03% |
| Volume Distribution (VD): | 0.763 | Fu: | 23.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.056 |
| CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.086 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.266 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 7.367 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.243 |
| Drug-inuced Liver Injury (DILI): | 0.071 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.178 | Carcinogencity: | 0.827 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.203 |
| Respiratory Toxicity: | 0.004 |
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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 | ||
| ENC001096 |  |
0.460 | D05XQE |  |
0.380 | ||
| ENC001462 |  |
0.460 | D09XWD |  |
0.267 | ||
| ENC001606 |  |
0.422 | D03VFL |  |
0.245 | ||
| ENC000314 |  |
0.422 | D07SJT |  |
0.243 | ||
| ENC002570 |  |
0.418 | D0M1PQ |  |
0.210 | ||
| ENC001467 |  |
0.365 | D06HZY |  |
0.197 | ||
| ENC001716 |  |
0.364 | D0D9NY |  |
0.191 | ||
| ENC002413 |  |
0.353 | D09MXS |  |
0.179 | ||
| ENC001717 |  |
0.353 | D0P7EK |  |
0.179 | ||
| ENC004068 |  |
0.347 | D0S7WX |  |
0.178 | ||