NPs Basic Information
|
Name |
ent-koninginin A
|
| Molecular Formula | C16H28O4 | |
| IUPAC Name* |
10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol
|
|
| SMILES |
CCCCCCC1OC23OC1CCC2C(O)CCC3O
|
|
| InChI |
InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-9-7-11-12(17)8-10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3/t11-,12-,13+,14-,15+,16-/m0/s1
|
|
| InChIKey |
GBDGOAVPCDIMFE-KLOLGFOXSA-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: | 284.4 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.762 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.785 | MDCK Permeability: | 0.00004150 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.134 |
| Human Intestinal Absorption (HIA): | 0.068 | 20% Bioavailability (F20%): | 0.91 |
| 30% Bioavailability (F30%): | 0.553 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.283 | Plasma Protein Binding (PPB): | 87.77% |
| Volume Distribution (VD): | 1.725 | Fu: | 8.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.4 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.815 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.629 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.598 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.104 |
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ADMET: Excretion
| Clearance (CL): | 16.641 | Half-life (T1/2): | 0.166 |
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ADMET: Toxicity
| hERG Blockers: | 0.275 | Human Hepatotoxicity (H-HT): | 0.265 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.227 |
| Rat Oral Acute Toxicity: | 0.706 | Maximum Recommended Daily Dose: | 0.341 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.154 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC002487 |  |
0.418 | D0XN8C |  |
0.318 | ||
| ENC005831 |  |
0.395 | D00CTS |  |
0.272 | ||
| ENC005599 |  |
0.392 | D0V0IX |  |
0.245 | ||
| ENC005833 |  |
0.329 | D0HR8Z |  |
0.244 | ||
| ENC002302 |  |
0.322 | D03XOC |  |
0.240 | ||
| ENC002066 |  |
0.321 | D02AXG |  |
0.238 | ||
| ENC006036 |  |
0.315 | D0I4DQ |  |
0.235 | ||
| ENC003186 |  |
0.315 | D09SRR |  |
0.234 | ||
| ENC000767 |  |
0.313 | D0JO7Y |  |
0.230 | ||
| ENC003233 |  |
0.303 | D0N6FH |  |
0.228 | ||