NPs Basic Information
|
Name |
Methyl palmitoleate
|
| Molecular Formula | C17H32O2 | |
| IUPAC Name* |
methyl (Z)-hexadec-9-enoate
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|
| SMILES |
CCCCCC/C=C\CCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-
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|
| InChIKey |
IZFGRAGOVZCUFB-HJWRWDBZSA-N
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| Synonyms |
METHYL PALMITOLEATE; 1120-25-8; (Z)-Methyl hexadec-9-enoate; Methyl (Z)-hexadec-9-enoate; Methyl cis-9-hexadecenoate; methyl (9Z)-hexadec-9-enoate; Palmitoleic acid methyl ester; Methyl palmitoleinate; 9-Hexadecenoic acid, methyl ester, (Z)-; Methyl Z-9-hexadecenoate; Methyl cis-hexadec-9-enoate; Palmitoleic acid-methyl ester; Palmitoleic acid, methyl ester; 35695QDB9F; cis-9-Hexadecenoic Acid Methyl Ester; cis-9-Hexadecenoic acid, methyl ester; WE(1:0/16:1(9Z)); 9-hexadecenoic acid, methyl ester, (9Z)-; UNII-35695QDB9F; methyl palmitioleate; EINECS 214-303-2; MFCD00042911; Methyl cis-palmitoleate; Palmitoleic acid methyl; formyl 9Z-hexadecenoate; Methyl 9Z-hexadecenoate; AI3-36450; (Z)methyl hexadec-9-enoate; SCHEMBL440468; CHEBI:84156; DTXSID00897351; Methyl (9Z)-9-hexadecenoate #; Z9-hexadecenoic acid methyl ester; LMFA07010501; METHYL PALMITOLEATE [USP-RS]; ZINC100006508; CS-W012404; HY-W011688; Methyl palmitoleate, analytical standard; Hexadecenoic acid methyl ester, 9-(Z)-; AC-33776; AS-59087; 9-Hexadecenoic acid,methyl ester, (9Z)-; P1958; C17H32O2 (cis-hexadec-9-enoic acid methyl ester); J-002692; Methyl palmitoleate, >=99% (capillary GC), liquid; Q27157517; 0A07894A-8C05-4940-9DC5-451562B136DF; Methyl palmitoleate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 1120-25-8 | |
| PubChem CID | 643801 | |
| 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: | 268.4 | ALogp: | 6.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.245 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.771 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.991 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 97.37% |
| Volume Distribution (VD): | 2.319 | Fu: | 1.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.753 | CYP1A2-substrate: | 0.445 |
| CYP2C19-inhibitor: | 0.508 | CYP2C19-substrate: | 0.189 |
| CYP2C9-inhibitor: | 0.375 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.33 | CYP2D6-substrate: | 0.403 |
| CYP3A4-inhibitor: | 0.65 | CYP3A4-substrate: | 0.105 |
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ADMET: Excretion
| Clearance (CL): | 5.202 | Half-life (T1/2): | 0.841 |
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ADMET: Toxicity
| hERG Blockers: | 0.243 | Human Hepatotoxicity (H-HT): | 0.05 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.123 |
| Eye Corrosion: | 0.846 | Eye Irritation: | 0.885 |
| Respiratory Toxicity: | 0.86 |
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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 | ||
| ENC001645 |  |
0.944 | D0O1PH |  |
0.622 | ||
| ENC001680 |  |
0.900 | D0O1TC |  |
0.560 | ||
| ENC001657 |  |
0.900 | D0OR6A |  |
0.500 | ||
| ENC001688 |  |
0.900 | D0UE9X |  |
0.480 | ||
| ENC000572 |  |
0.900 | D07ILQ |  |
0.425 | ||
| ENC001540 |  |
0.900 | D05ATI |  |
0.423 | ||
| ENC001682 |  |
0.900 | D0H2YX |  |
0.412 | ||
| ENC001605 |  |
0.839 | D09ANG |  |
0.407 | ||
| ENC001687 |  |
0.839 | D0Z5BC |  |
0.406 | ||
| ENC001762 |  |
0.839 | D0Z5SM |  |
0.403 | ||