NPs Basic Information
|
Name |
Petroselinic acid
|
| Molecular Formula | C18H34O2 | |
| IUPAC Name* |
(Z)-octadec-6-enoic acid
|
|
| SMILES |
CCCCCCCCCCC/C=C\CCCCC(=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/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
|
|
| InChIKey |
CNVZJPUDSLNTQU-SEYXRHQNSA-N
|
|
| Synonyms |
PETROSELINIC ACID; 593-39-5; (Z)-Octadec-6-enoic acid; cis-6-Octadecenoic acid; Petroselic acid; 6-Octadecenoic acid, (Z)-; 5-heptadecylene-1-carboxylic acid; (6Z)-6-Octadecenoic acid; 6-octadecylenic acid; Petroselinsaeure; Petroseleninsaeure; Octadec-6c-ensaere; cis-petroselinic acid; 6Z-octadecenoic acid; (6Z)-petroselinic acid; (6Z)-Octadecenoic acid; cis-octadec-6-enoic acid; (Z)-6-octadecenoic acid; delta-5-octadecylenic acid; (6Z)-octadec-6-enoic acid; cis-omega-12-octadecenoic acid; cis-Delta(6)-octadecenoic acid; CHEBI:28194; 3A10DOC461; C18:1n-12; UNII-3A10DOC461; EINECS 209-789-8; MFCD00046561; AI3-36446; bmse000852; cis- -6-Octadecenoic acid; SCHEMBL93332; Octadecenoic acid, 6-(Z)-; PETROSELINIC ACID [MI]; (6Z)-6-Octadecenoic acid #; CHEMBL3139878; DTXSID301026575; ZINC8221028; Petroselinic acid, >=99%, powder; LMFA01030066; Petroselinic acid, analytical standard; AKOS024257458; CIS-.DELTA.6-OCTADECENOIC ACID; HY-113362; CS-0062298; O0009; CIS-5-HEPTADECYLENE-1-CARBOXYLIC ACID; C08363; A935033; Q2080732; 0DA8F903-431D-46A3-A3AC-0E0BE12DC1EE; 18:1(N-12); 4I1; Petroselinic acid; Petroselic acid; 5-heptadecylene-1-carboxylic acid; delta-5-octadecylenic acid; cis-6-octadecenoic acid; C18:1n-12
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|
| CAS | 593-39-5 | |
| PubChem CID | 5281125 | |
| ChEMBL ID | CHEMBL3139878 |
*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: | 7.3 |
| 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: | -5.043 | MDCK Permeability: | 0.00003570 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.98 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 99.08% |
| Volume Distribution (VD): | 0.718 | Fu: | 0.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.206 |
| CYP2C19-inhibitor: | 0.204 | CYP2C19-substrate: | 0.096 |
| CYP2C9-inhibitor: | 0.202 | CYP2C9-substrate: | 0.991 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.022 |
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ADMET: Excretion
| Clearance (CL): | 2.63 | Half-life (T1/2): | 0.811 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.05 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.939 | Carcinogencity: | 0.095 |
| Eye Corrosion: | 0.933 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.849 |
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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 | ||
| ENC001592 |  |
1.000 | D0O1PH |  |
0.864 | ||
| ENC001591 |  |
1.000 | D0O1TC |  |
0.644 | ||
| ENC001419 |  |
1.000 | D0UE9X |  |
0.562 | ||
| ENC001100 |  |
1.000 | D07ILQ |  |
0.539 | ||
| ENC001775 |  |
0.932 | D0Z5BC |  |
0.500 | ||
| ENC001593 |  |
0.905 | D0OR6A |  |
0.468 | ||
| ENC001589 |  |
0.895 | D0Z5SM |  |
0.461 | ||
| ENC001099 |  |
0.895 | D09SRR |  |
0.451 | ||
| ENC001699 |  |
0.839 | D0XN8C |  |
0.450 | ||
| ENC001602 |  |
0.839 | D05ATI |  |
0.444 | ||