NPs Basic Information
|
Name |
7-dehydroxyl-zinniol
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
[2-methoxy-3,6-dimethyl-4-(3-methylbut-2-enoxy)phenyl]methanol
|
|
| SMILES |
COc1c(C)c(OCC=C(C)C)cc(C)c1CO
|
|
| InChI |
InChI=1S/C15H22O3/c1-10(2)6-7-18-14-8-11(3)13(9-16)15(17-5)12(14)4/h6,8,16H,7,9H2,1-5H3
|
|
| InChIKey |
OXWBYFUFBJVIIO-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: | 250.34 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.805 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.478 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.938 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 91.81% |
| Volume Distribution (VD): | 3.268 | Fu: | 6.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.905 | CYP1A2-substrate: | 0.884 |
| CYP2C19-inhibitor: | 0.279 | CYP2C19-substrate: | 0.846 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.349 | CYP2D6-substrate: | 0.892 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.474 |
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ADMET: Excretion
| Clearance (CL): | 12.902 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.873 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.113 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.421 | Carcinogencity: | 0.26 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.415 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC000775 |  |
0.737 | D0L5FY |  |
0.359 | ||
| ENC004817 |  |
0.484 | D05QDC |  |
0.302 | ||
| ENC005607 |  |
0.431 | D0B1IP |  |
0.297 | ||
| ENC005000 |  |
0.411 | D09EBS |  |
0.253 | ||
| ENC004636 |  |
0.396 | D06BLQ |  |
0.250 | ||
| ENC004152 |  |
0.388 | D05VIX |  |
0.247 | ||
| ENC004638 |  |
0.383 | D01XNB |  |
0.237 | ||
| ENC004639 |  |
0.372 | D0C6DT |  |
0.237 | ||
| ENC005943 |  |
0.370 | D0Y4DY |  |
0.228 | ||
| ENC006000 |  |
0.347 | D04FBR |  |
0.227 | ||