NPs Basic Information
|
Name |
Elaidic Acid
|
| Molecular Formula | C18H34O2 | |
| IUPAC Name* |
(E)-octadec-9-enoic acid
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|
| SMILES |
CCCCCCCC/C=C/CCCCCCCC(=O)O
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|
| InChI |
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
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|
| InChIKey |
ZQPPMHVWECSIRJ-MDZDMXLPSA-N
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|
| Synonyms |
Elaidic acid; 112-79-8; trans-Oleic acid; trans-9-Octadecenoic acid; (E)-octadec-9-enoic acid; 9-octadecenoic acid; (E)-Oleic acid; 9-Octadecenoic acid, (E)-; 9-octadecenoic acid, (9E)-; (9E)-octadec-9-enoic acid; trans-Elaidic acid; trans-Octadec-9-enoic acid; Octadec-9-enoic acid; Elaidinsaeure; Elaidinsaure; acide elaidique; Elaidinic acid; (9E)-Octadecenoic acid; (E)-9-Octadecenoic acid; 9-trans-Octadecenoic acid; 9-elaidic acid; trans-.DELTA.9-Octadecenoic acid; 9-Octadecenoic acid,(9E)-; 9E-octadecenoic acid; D9-trans-Octadecenoic acid; trans-D9-Octadecenoic acid; Delta(9)-octadecenoic acid; 2027-47-6; oleic_acid; CHEMBL460657; CHEBI:27997; trans-Delta(9)-octadecenoic acid; NSC26988; NSC-26988; C18:1, n-9; trans-.delta.(sup 9)-Octadecenoic acid; 4837010H8C; MFCD00063954; 18:1, n-9; 9-octadecenoicacid; 9 Octadecenoic Acid; delta9-Octadecenoic acid; EINECS 204-006-6; NSC 26988; Delta(9)-octadecenoate; trans-delta(sup 9)-Octadecenoic acid; AI3-15840; 1lfo; UNII-4837010H8C; EINECS 217-977-6; 1fe3; Oleic Acid 213 NF; Oleic Acid 221 NF; Oleic Acid 233 LL; cis 9 Octadecenoic Acid; bmse000643; ELAIDIC ACID [MI]; 9-TRANS-OLEIC ACID; Octadec-9-enoic acid anion; SCHEMBL1139; SCHEMBL6693; WLN: QV8U9-T; DTXSID8058619; CHEBI:36021; Elaidic acid, analytical standard; HMS3649H19; Elaidic acid, >=99.0% (GC); ZINC8217338; BDBM50250904; CCG-35462; LMFA01030073; s3357; STL282737; Elaidic acid, analytical sample grade; AKOS000278123; C18:1 N-9T; cis-9-Octadecenoic Acid, Elainic Acid; DB04224; FS-4659; NCGC00344330-02; AC-33773; LS-14685; HY-113016; CS-0059361; CS-0368443; O0010; EN300-19543; C01712; EN300-1697685; A905948; L001099; Q413491; SR-01000946663; J-002839; Q-201508; SR-01000946663-1; D89C6CAA-1C31-4C71-BD3B-EA155A22E10C; Oleic Acid, 99% min (animal-origin free, vegetal-derived); Benzenebutanoic acid, 2-methyl-.alpha.,.gamma.-dioxo-, ethyl ester
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|
| CAS | 112-79-8 | |
| PubChem CID | 637517 | |
| ChEMBL ID | CHEMBL460657 |
*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: | 282.5 | ALogp: | 6.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.289 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.096 | MDCK Permeability: | 0.00002950 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.757 |
| 30% Bioavailability (F30%): | 0.96 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 99.94% |
| Volume Distribution (VD): | 0.858 | Fu: | 0.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.284 | CYP1A2-substrate: | 0.189 |
| CYP2C19-inhibitor: | 0.202 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.217 | CYP2C9-substrate: | 0.993 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.017 |
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ADMET: Excretion
| Clearance (CL): | 2.414 | Half-life (T1/2): | 0.768 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.964 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.834 |
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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 | ||
| ENC001555 |  |
1.000 | D0O1PH |  |
0.864 | ||
| ENC001775 |  |
0.932 | D0O1TC |  |
0.644 | ||
| ENC001593 |  |
0.905 | D0UE9X |  |
0.562 | ||
| ENC001099 |  |
0.895 | D07ILQ |  |
0.539 | ||
| ENC001699 |  |
0.839 | D0Z5BC |  |
0.500 | ||
| ENC001602 |  |
0.839 | D0OR6A |  |
0.468 | ||
| ENC001553 |  |
0.826 | D0Z5SM |  |
0.461 | ||
| ENC001688 |  |
0.800 | D09SRR |  |
0.451 | ||
| ENC001670 |  |
0.765 | D0XN8C |  |
0.450 | ||
| ENC001554 |  |
0.759 | D05ATI |  |
0.444 | ||