NPs Basic Information
|
Name |
Myristoleic acid
|
| Molecular Formula | C14H26O2 | |
| IUPAC Name* |
(Z)-tetradec-9-enoic acid
|
|
| SMILES |
CCCC/C=C\CCCCCCCC(=O)O
|
|
| InChI |
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
|
|
| InChIKey |
YWWVWXASSLXJHU-WAYWQWQTSA-N
|
|
| Synonyms |
Myristoleic acid; 544-64-9; (Z)-Tetradec-9-enoic acid; cis-9-tetradecenoic acid; 9Z-tetradecenoic acid; 9-Tetradecenoic acid, (9Z)-; (9Z)-tetradec-9-enoic acid; 9-Tetradecenoic acid; (Z)-9-Tetradecenoicacid; 9-Tetradecenoic acid, (Z)-; cis-Delta(9)-tetradecenoic acid; (9Z)-Tetradecenoic acid; CHEMBL456732; RF23WGD123; CHEBI:27781; 9-tetradecenoate; 9Z-tetradecenoate; cis-9-tetradecenoate; (9Z)-tetradecenoate; cis-Delta(9)-tetradecenoate; Myristolenic acid; Oleomyristic acid; 9-cis-Tetradecenoic acid; EINECS 208-876-8; Z-9-Tetradecenoic acid; Z-tetradec-9-enoic acid; cis-tetradec-9-enoic acid; Tetradecenoic acid (cis-9); UNII-RF23WGD123; (9Z)-9-Tetradecenoic acid; SCHEMBL109270; DTXSID5041568; ZINC4529321; BDBM50269530; LMFA01030051; Myristoleic acid, analytical standard; AKOS037645073; FA 14:1; CIS-.DELTA.9-TETRADECENOIC ACID; AS-56816; FA(14:1(9Z)); Myristoleic acid, >=99% (capillary GC); HY-113332; CS-0059626; C08322; Q58221; 14:1(N-5)
|
|
| CAS | 544-64-9 | |
| PubChem CID | 5281119 | |
| ChEMBL ID | CHEMBL456732 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 226.35 | ALogp: | 5.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.396 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.969 | MDCK Permeability: | 0.00003820 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.998 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 97.11% |
| Volume Distribution (VD): | 0.358 | Fu: | 1.14% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.176 | CYP1A2-substrate: | 0.457 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.38 |
| CYP2C9-inhibitor: | 0.228 | CYP2C9-substrate: | 0.986 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.399 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.035 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.901 | Half-life (T1/2): | 0.856 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.852 | Carcinogencity: | 0.187 |
| Eye Corrosion: | 0.941 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.546 |
——————————————————————————————————————————
*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 | ||
| ENC001099 |  |
0.846 | D0O1TC |  |
0.662 | ||
| ENC001589 |  |
0.846 | D0O1PH |  |
0.657 | ||
| ENC001775 |  |
0.789 | D0UE9X |  |
0.619 | ||
| ENC001591 |  |
0.759 | D0Z5BC |  |
0.588 | ||
| ENC001100 |  |
0.759 | D0XN8C |  |
0.465 | ||
| ENC001419 |  |
0.759 | D09SRR |  |
0.463 | ||
| ENC001535 |  |
0.759 | D0E4WR |  |
0.455 | ||
| ENC001555 |  |
0.759 | D0OR6A |  |
0.448 | ||
| ENC001584 |  |
0.759 | D0I4DQ |  |
0.425 | ||
| ENC001592 |  |
0.759 | D07ILQ |  |
0.382 | ||