NPs Basic Information
|
Name |
trans-Myrtanol acetate
|
| Molecular Formula | C12H20O2 | |
| IUPAC Name* |
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl acetate
|
|
| SMILES |
CC(=O)OC[C@@H]1CC[C@@H]2C[C@H]1C2(C)C
|
|
| InChI |
InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m0/s1
|
|
| InChIKey |
UWHRPSXEBAXLDR-HBNTYKKESA-N
|
|
| Synonyms |
trans-Myrtanol acetate
|
|
| CAS | NA | |
| PubChem CID | 101335385 | |
| 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: | 196.29 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.642 | MDCK Permeability: | 0.00003080 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.284 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.253 | Plasma Protein Binding (PPB): | 84.12% |
| Volume Distribution (VD): | 1.183 | Fu: | 17.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.697 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.292 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.32 | CYP2C9-substrate: | 0.314 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.38 |
| CYP3A4-inhibitor: | 0.113 | CYP3A4-substrate: | 0.386 |
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ADMET: Excretion
| Clearance (CL): | 5.063 | Half-life (T1/2): | 0.6 |
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ADMET: Toxicity
| hERG Blockers: | 0.081 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.158 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.953 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.824 |
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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 | ||
| ENC002228 |  |
0.581 | D0V8HA |  |
0.296 | ||
| ENC000830 |  |
0.386 | D00VZZ |  |
0.275 | ||
| ENC002662 |  |
0.364 | D02CJX |  |
0.270 | ||
| ENC001166 |  |
0.364 | D0X4RS |  |
0.258 | ||
| ENC001811 |  |
0.364 | D02CNR |  |
0.250 | ||
| ENC000613 |  |
0.327 | D09NNA |  |
0.250 | ||
| ENC000578 |  |
0.316 | D0R7WU |  |
0.241 | ||
| ENC001814 |  |
0.314 | D0H1QY |  |
0.241 | ||
| ENC004129 |  |
0.311 | D0Q9HF |  |
0.235 | ||
| ENC000828 |  |
0.302 | D09WYX |  |
0.235 | ||