NPs Basic Information
|
Name |
Methyl erucate
|
| Molecular Formula | C23H44O2 | |
| IUPAC Name* |
methyl (Z)-docos-13-enoate
|
|
| SMILES |
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
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| InChIKey |
ZYNDJIBBPLNPOW-KHPPLWFESA-N
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|
| Synonyms |
Methyl erucate; 1120-34-9; Erucic acid methyl ester; (Z)-Methyl docos-13-enoate; Methyl cis-13-docosenoate; Methyl (Z)-docos-13-enoate; Methyl (Z)-13 docosenoate; Erucic acid-methyl ester; 13-DOCOSENOIC ACID, METHYL ESTER, (Z)-; 13-Docosenoic acid, methyl ester, (13Z)-; DT8R52277S; Erucic acid methyl; EINECS 214-305-3; AI3-11100; AGNIQUE ME 22U; Erucic acid, methyl ester; (Z)-Methyldocos-13-enoate; Methyl (Z)-13-docosenoate; SCHEMBL863515; UNII-DT8R52277S; Methyl 13-docosenoate-, cis-; DTXSID0051578; CHEBI:143587; METHYL 13(Z)-DOCOSENOATE; Methyl (13Z)-13-docosenoate #; cis-13-Docosenoic Acidmethyl ester; BRASSIDIC ACID, METHYL ESTER; MFCD00027343; cis-13-Docosenoic Acid Methyl Ester; cis-13-Docosenoic acid, methyl ester; ZINC100006510; Docosenoic acid methyl ester, 13-(Z)-; ERUCIC ACID METHYL ESTER, (Z)-; DS-11285; 13-Docosenoic acid, (Z)-, methyl ester; 13-Docosenoic acid,methyl ester, (13Z)-; CS-0152287; D1017; Methyl cis-13-docosenoate, analytical standard; J-002694; 484A5D93-C760-4455-9E1E-882CFD6C2C73
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|
| CAS | 1120-34-9 | |
| PubChem CID | 5364423 | |
| 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: | 352.6 | ALogp: | 9.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 20 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.131 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.96 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.972 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.078 | Plasma Protein Binding (PPB): | 99.06% |
| Volume Distribution (VD): | 3.835 | Fu: | 1.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.141 | CYP1A2-substrate: | 0.191 |
| CYP2C19-inhibitor: | 0.262 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.111 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.436 | CYP2D6-substrate: | 0.157 |
| CYP3A4-inhibitor: | 0.44 | CYP3A4-substrate: | 0.052 |
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ADMET: Excretion
| Clearance (CL): | 4.284 | Half-life (T1/2): | 0.503 |
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ADMET: Toxicity
| hERG Blockers: | 0.492 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.103 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.971 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.739 | Eye Irritation: | 0.875 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC002275 |  |
0.917 | D0O1PH |  |
0.643 | ||
| ENC001627 |  |
0.917 | D07ILQ |  |
0.571 | ||
| ENC001657 |  |
0.833 | D00AOJ |  |
0.511 | ||
| ENC001540 |  |
0.833 | D00FGR |  |
0.485 | ||
| ENC000572 |  |
0.833 | D0Z5SM |  |
0.465 | ||
| ENC001688 |  |
0.833 | D0O1TC |  |
0.452 | ||
| ENC001682 |  |
0.833 | D0OR6A |  |
0.417 | ||
| ENC001680 |  |
0.833 | D05ATI |  |
0.400 | ||
| ENC001710 |  |
0.831 | D00STJ |  |
0.388 | ||
| ENC001553 |  |
0.831 | D0UE9X |  |
0.387 | ||