NPs Basic Information
|
Name |
11-Methyloctadec-12-enoic acid, methyl ester
|
| Molecular Formula | C20H38O2 | |
| IUPAC Name* |
methyl (E)-11-methyloctadec-12-enoate
|
|
| SMILES |
CCCCC/C=C/C(C)CCCCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C20H38O2/c1-4-5-6-10-13-16-19(2)17-14-11-8-7-9-12-15-18-20(21)22-3/h13,16,19H,4-12,14-15,17-18H2,1-3H3/b16-13+
|
|
| InChIKey |
FNCRUMDNSQYSFR-DTQAZKPQSA-N
|
|
| Synonyms |
methyl (e)-11-methyl-12-octadecenoate; 11-Methyloctadec-12-enoic acid, methyl ester
|
|
| CAS | NA | |
| PubChem CID | 91692524 | |
| 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: | 310.5 | ALogp: | 7.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.198 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.723 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.057 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.989 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.239 | Plasma Protein Binding (PPB): | 98.65% |
| Volume Distribution (VD): | 3.709 | Fu: | 2.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.435 | CYP1A2-substrate: | 0.283 |
| CYP2C19-inhibitor: | 0.409 | CYP2C19-substrate: | 0.177 |
| CYP2C9-inhibitor: | 0.303 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.366 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.736 | CYP3A4-substrate: | 0.106 |
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ADMET: Excretion
| Clearance (CL): | 3.395 | Half-life (T1/2): | 0.279 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.129 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.107 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.244 | Eye Irritation: | 0.784 |
| Respiratory Toxicity: | 0.693 |
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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 | ||
| ENC001657 |  |
0.718 | D0O1PH |  |
0.506 | ||
| ENC001682 |  |
0.718 | D07ILQ |  |
0.435 | ||
| ENC000572 |  |
0.718 | D05ATI |  |
0.416 | ||
| ENC001540 |  |
0.718 | D0Z5SM |  |
0.415 | ||
| ENC001680 |  |
0.718 | D0O1TC |  |
0.404 | ||
| ENC001688 |  |
0.718 | D0OR6A |  |
0.402 | ||
| ENC001669 |  |
0.716 | D0H2YX |  |
0.394 | ||
| ENC001435 |  |
0.706 | D00MLW |  |
0.390 | ||
| ENC001687 |  |
0.694 | D09ANG |  |
0.388 | ||
| ENC001377 |  |
0.686 | D0G2KD |  |
0.378 | ||