NPs Basic Information
|
Name |
Methyl heptadecanoate
|
| Molecular Formula | C18H36O2 | |
| IUPAC Name* |
methyl heptadecanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
|
|
| InChIKey |
HUEBIMLTDXKIPR-UHFFFAOYSA-N
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|
| Synonyms |
METHYL HEPTADECANOATE; 1731-92-6; Methyl margarate; Heptadecanoic acid, methyl ester; Margaric acid methyl ester; Heptadecanoic acid methyl ester; methylheptadecanoate; 41PZK7H0KL; n-Heptadecanoic acid methyl ester; Heptadecanoic Acid Methyl Ester,(S); NSC-97364; WE(1:0/17:0); UNII-41PZK7H0KL; Heptadecanoic acid,methyl ester; EINECS 217-055-3; formyl heptadecanoate; MFCD00009001; NSC 97364; AI3-36453; Heptadecanoic acid methyl; Methyl heptadecanoate, 95%; Methyl heptadecanoate, 99%; SCHEMBL346760; Heptadecanoic acid-methyl ester; Methyl heptadecanoate, >=99%; DTXSID3061924; CDAA-251017M; CHEBI:136920; ALBB-025070; NSC97364; LMFA07010473; ZINC62238196; AKOS015903907; CS-W004290; HY-W004290; AS-49344; Methyl heptadecanoate, analytical standard; FT-0726048; H0566; H10839; Methyl heptadecanoate, purum, >=95.0% (GC); B6629AC7-DDCA-4BCF-AFB1-744D9D2EE8F5; Q24735110; Methyl heptadecanoate, certified reference material, TraceCERT(R)
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|
| CAS | 1731-92-6 | |
| PubChem CID | 15609 | |
| 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: | 284.5 | ALogp: | 8.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.269 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.818 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.267 | Plasma Protein Binding (PPB): | 97.29% |
| Volume Distribution (VD): | 2.345 | Fu: | 1.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.442 | CYP1A2-substrate: | 0.201 |
| CYP2C19-inhibitor: | 0.423 | CYP2C19-substrate: | 0.078 |
| CYP2C9-inhibitor: | 0.18 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.165 | CYP2D6-substrate: | 0.058 |
| CYP3A4-inhibitor: | 0.357 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 4.864 | Half-life (T1/2): | 0.237 |
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ADMET: Toxicity
| hERG Blockers: | 0.269 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.351 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.952 | Eye Irritation: | 0.968 |
| 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 | ||
| ENC000280 |  |
0.950 | D07ILQ |  |
0.671 | ||
| ENC000271 |  |
0.947 | D0Z5SM |  |
0.563 | ||
| ENC000497 |  |
0.905 | D00FGR |  |
0.553 | ||
| ENC000560 |  |
0.895 | D00AOJ |  |
0.550 | ||
| ENC000474 |  |
0.864 | D0O1PH |  |
0.500 | ||
| ENC000604 |  |
0.842 | D05ATI |  |
0.486 | ||
| ENC000575 |  |
0.828 | D00MLW |  |
0.410 | ||
| ENC000419 |  |
0.810 | D00STJ |  |
0.402 | ||
| ENC000464 |  |
0.792 | D0T9TJ |  |
0.384 | ||
| ENC000258 |  |
0.791 | D0P1RL |  |
0.376 | ||