NPs Basic Information
|
Name |
4-prenyloxyclavatol
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
1-[2-hydroxy-3,5-dimethyl-4-(3-methylbut-2-enoxy)phenyl]ethanone
|
|
| SMILES |
CC(=O)c1cc(C)c(OCC=C(C)C)c(C)c1O
|
|
| InChI |
InChI=1S/C15H20O3/c1-9(2)6-7-18-15-10(3)8-13(12(5)16)14(17)11(15)4/h6,8,17H,7H2,1-5H3
|
|
| InChIKey |
ILNYGLXZAUHJKL-UHFFFAOYSA-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: | 248.32 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.639 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.064 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.883 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.182 | Plasma Protein Binding (PPB): | 95.95% |
| Volume Distribution (VD): | 1.47 | Fu: | 2.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.768 | CYP2C19-substrate: | 0.574 |
| CYP2C9-inhibitor: | 0.481 | CYP2C9-substrate: | 0.693 |
| CYP2D6-inhibitor: | 0.34 | CYP2D6-substrate: | 0.452 |
| CYP3A4-inhibitor: | 0.186 | CYP3A4-substrate: | 0.27 |
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ADMET: Excretion
| Clearance (CL): | 12.662 | Half-life (T1/2): | 0.279 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.915 |
| Drug-inuced Liver Injury (DILI): | 0.213 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.215 | Maximum Recommended Daily Dose: | 0.058 |
| Skin Sensitization: | 0.527 | Carcinogencity: | 0.392 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.89 |
| Respiratory Toxicity: | 0.074 |
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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 | ||
| ENC001498 |  |
0.509 | D0L5FY |  |
0.329 | ||
| ENC004833 |  |
0.484 | D05QDC |  |
0.291 | ||
| ENC005102 |  |
0.468 | D06BLQ |  |
0.275 | ||
| ENC005101 |  |
0.468 | D0B1IP |  |
0.272 | ||
| ENC000775 |  |
0.400 | D09EBS |  |
0.256 | ||
| ENC004879 |  |
0.387 | D05VIX |  |
0.250 | ||
| ENC003896 |  |
0.369 | D0HD9K |  |
0.231 | ||
| ENC005000 |  |
0.360 | D0AY7K |  |
0.224 | ||
| ENC001748 |  |
0.353 | D0W6DG |  |
0.221 | ||
| ENC002615 |  |
0.342 | D0WY9N |  |
0.216 | ||