NPs Basic Information
|
Name |
Diepicedrene-1-oxide
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
2,6,6,8-tetramethyl-10-oxatetracyclo[5.4.1.01,5.09,11]dodecane
|
|
| SMILES |
CC1CCC2C13CC(C2(C)C)C(C4C3O4)C
|
|
| InChI |
InChI=1S/C15H24O/c1-8-5-6-11-14(3,4)10-7-15(8,11)13-12(16-13)9(10)2/h8-13H,5-7H2,1-4H3
|
|
| InChIKey |
HETWPUJFGKDFMN-UHFFFAOYSA-N
|
|
| Synonyms |
Diepicedrene-1-oxide
|
|
| CAS | NA | |
| PubChem CID | 534683 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 220.35 | ALogp: | 4.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 12.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 16 | QED Weighted: | 0.557 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.777 | MDCK Permeability: | 0.00004850 |
| Pgp-inhibitor: | 0.041 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.844 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 88.03% |
| Volume Distribution (VD): | 1.494 | Fu: | 11.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.094 | CYP1A2-substrate: | 0.452 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.934 |
| CYP2C9-inhibitor: | 0.258 | CYP2C9-substrate: | 0.158 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.702 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 19.605 | Half-life (T1/2): | 0.054 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.235 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.495 | Maximum Recommended Daily Dose: | 0.266 |
| Skin Sensitization: | 0.043 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.092 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC003477 |  |
0.450 | D0N6FH |  |
0.299 | ||
| ENC001831 |  |
0.371 | D0Y5ZA |  |
0.293 | ||
| ENC001893 |  |
0.359 | D0S3WH |  |
0.250 | ||
| ENC001192 |  |
0.354 | D0V8HA |  |
0.246 | ||
| ENC003215 |  |
0.349 | D04SFH |  |
0.244 | ||
| ENC002110 |  |
0.349 | D0D4JO |  |
0.240 | ||
| ENC003109 |  |
0.349 | D09NNA |  |
0.234 | ||
| ENC001172 |  |
0.338 | D0D2TN |  |
0.219 | ||
| ENC002267 |  |
0.328 | D00VZZ |  |
0.213 | ||
| ENC002998 |  |
0.328 | D0U3GL |  |
0.207 | ||