NPs Basic Information
|
Name |
Methyl geranate
|
| Molecular Formula | C11H18O2 | |
| IUPAC Name* |
methyl (2E)-3,7-dimethylocta-2,6-dienoate
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|
| SMILES |
CC(=CCC/C(=C/C(=O)OC)/C)C
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|
| InChI |
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
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|
| InChIKey |
ACOBBFVLNKYODD-CSKARUKUSA-N
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|
| Synonyms |
Methyl geranate; 1189-09-9; methyl (2E)-3,7-dimethylocta-2,6-dienoate; methyl geraniate; 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (E)-; Methyl (E)-geranate; 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester; 26YR95MGP2; Geranic acid methyl ester; Methyl (E)-3,7-dimethylocta-2,6-dienoate; 2349-14-6; 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (2E)-; E-Methylgeranate; Methyl 3,7-dimethyl-2,6-octadienoate; Methyl-trans-geranate; UNII-26YR95MGP2; EINECS 214-712-6; Methyl trans-geranate; methyl-(E)-geranate; Methyl geranate AldrichCPR; 3,7-Dimethyl-2,6-octadienoic acid methyl ester; Methyl geranate, AldrichCPR; trans-Geranic acid methyl ester; methyl geranate, No Antioxidant; DTXSID40274147; CHEBI:166666; BAA18909; ZINC2003763; MFCD00036571; GERANIC ACID METHYL ESTER, TRANS-; CS-0453000; Q27254138; (2E)-3,7-dimethyl-octa-2,6-dienoic acid methyl ester; 2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, METHYL ESTER, TRANS-
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|
| CAS | 1189-09-9 | |
| PubChem CID | 5365910 | |
| 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: | 182.26 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.377 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.4 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.633 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.269 |
| 30% Bioavailability (F30%): | 0.143 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.971 | Plasma Protein Binding (PPB): | 90.99% |
| Volume Distribution (VD): | 2.856 | Fu: | 13.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.727 |
| CYP2C19-inhibitor: | 0.88 | CYP2C19-substrate: | 0.864 |
| CYP2C9-inhibitor: | 0.716 | CYP2C9-substrate: | 0.74 |
| CYP2D6-inhibitor: | 0.119 | CYP2D6-substrate: | 0.245 |
| CYP3A4-inhibitor: | 0.15 | CYP3A4-substrate: | 0.28 |
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ADMET: Excretion
| Clearance (CL): | 8.027 | Half-life (T1/2): | 0.777 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.896 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.87 | Eye Irritation: | 0.921 |
| Respiratory Toxicity: | 0.134 |
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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 | ||
| ENC001720 |  |
1.000 | D09XWD |  |
0.338 | ||
| ENC001718 |  |
0.579 | D0M1PQ |  |
0.333 | ||
| ENC001467 |  |
0.543 | D05XQE |  |
0.324 | ||
| ENC001424 |  |
0.537 | D0A7MY |  |
0.277 | ||
| ENC001434 |  |
0.537 | D03VFL |  |
0.258 | ||
| ENC001649 |  |
0.500 | D0Q6DX |  |
0.237 | ||
| ENC001717 |  |
0.453 | D0Q9HF |  |
0.229 | ||
| ENC002413 |  |
0.453 | D0OL6O |  |
0.224 | ||
| ENC001564 |  |
0.451 | D0B1IP |  |
0.209 | ||
| ENC001664 |  |
0.451 | D0X7XG |  |
0.209 | ||