NPs Basic Information
|
Name |
Dihydro citronellol acetate
|
| Molecular Formula | C12H22O3 | |
| IUPAC Name* |
(1-hydroxy-3,7-dimethyloct-6-enyl) acetate
|
|
| SMILES |
CC(CCC=C(C)C)CC(O)OC(=O)C
|
|
| InChI |
InChI=1S/C12H22O3/c1-9(2)6-5-7-10(3)8-12(14)15-11(4)13/h6,10,12,14H,5,7-8H2,1-4H3
|
|
| InChIKey |
WCLXGJRMVIGUQM-UHFFFAOYSA-N
|
|
| Synonyms |
dihydro citronellol acetate
|
|
| CAS | NA | |
| PubChem CID | 129864017 | |
| 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: | 214.3 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.418 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.38 | MDCK Permeability: | 0.00013181 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.264 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.053 |
| 30% Bioavailability (F30%): | 0.03 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.764 | Plasma Protein Binding (PPB): | 89.34% |
| Volume Distribution (VD): | 1.328 | Fu: | 11.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.105 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.579 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.783 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.243 |
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ADMET: Excretion
| Clearance (CL): | 11.608 | Half-life (T1/2): | 0.632 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.637 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.083 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.244 |
| Eye Corrosion: | 0.423 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC000319 |  |
0.583 | D0M1PQ |  |
0.413 | ||
| ENC000230 |  |
0.478 | D0ZK8H |  |
0.311 | ||
| ENC000311 |  |
0.478 | D04MWJ |  |
0.294 | ||
| ENC000229 |  |
0.451 | D0Q6DX |  |
0.279 | ||
| ENC000287 |  |
0.389 | D00WUF |  |
0.241 | ||
| ENC001720 |  |
0.377 | D09XWD |  |
0.238 | ||
| ENC001719 |  |
0.377 | D05XQE |  |
0.238 | ||
| ENC000846 |  |
0.362 | D0Q9HF |  |
0.231 | ||
| ENC001467 |  |
0.357 | D07ZTO |  |
0.222 | ||
| ENC000145 |  |
0.356 | D0ZI4H |  |
0.216 | ||