NPs Basic Information
|
Name |
cis-11-Eicosenoic acid
|
| Molecular Formula | C20H38O2 | |
| IUPAC Name* |
(Z)-icos-11-enoic acid
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| SMILES |
CCCCCCCC/C=C\CCCCCCCCCC(=O)O
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|
| InChI |
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
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|
| InChIKey |
BITHHVVYSMSWAG-KTKRTIGZSA-N
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|
| Synonyms |
cis-11-eicosenoic acid; gondoic acid; 5561-99-9; 11-Eicosenoic acid; (Z)-icos-11-enoic acid; cis-gondoic acid; Eicosenoic acid; 11Z-eicosenoic acid; cis-11-icosenoic acid; 11-Icosenoic acid; (11Z)-icos-11-enoic acid; (11Z)-Icosenoic acid; (11Z)-Eicosenoic acid; (Z)-eicos-11-enoic acid; (Z)-Icosa-11-enoic acid; 11-cis-eicosenoic acid; UDX6WPL94T; CHEMBL4640620; FA 20:1; 20:1(n-9); C20:1n-9; UNII-UDX6WPL94T; eicosenoate; Icosenoic acid; cis-Gondoate; 11-Eicosenoate; 11Z-Eicosenoate; 11-cis-eicosenoate; cis-11-Icosenoate; cis-11-Eicosenoate; 11(Z)-eicosenoate; 11(Z)-eicosenoic acid; (Z)-icos-11-enoicacid; (Z)-11-Eicosenic acid; (Z)-11-Icosenoic acid; cis-Delta11-eicosenoic acid; GONDOIC ACID [INCI]; Z-Delta(11)-Eicosensaeure; (11Z)-11-Eicosenoic acid; SCHEMBL148672; cis-Delta(11)-eicosenoic acid; CHEBI:32425; (Z)-11-EICOSENOIC ACID; 11-Eicosenoic acid, (11Z)-; 11-EICOSENOIC ACID, CIS; DTXSID30970949; ZINC6920439; BDBM50541547; LMFA01030085; CIS-.DELTA.11-EICOSENOIC ACID; CS-W013958; DB14073; HY-W013242; 20:1n9; AS-57724; FA(20:1(11Z)); cis-11-Eicosenoic acid, analytical standard; E77605; cis-11-Eicosenoic acid, >=99% (capillary GC); 561E999; Q416618
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|
| CAS | 5561-99-9 | |
| PubChem CID | 5282768 | |
| ChEMBL ID | CHEMBL4640620 |
*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: | 7.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.236 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.073 | MDCK Permeability: | 0.00003190 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.043 | 20% Bioavailability (F20%): | 0.96 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 99.85% |
| Volume Distribution (VD): | 0.933 | Fu: | 0.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.24 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.253 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.138 | CYP2C9-substrate: | 0.992 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.154 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.018 |
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ADMET: Excretion
| Clearance (CL): | 2.645 | Half-life (T1/2): | 0.767 |
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ADMET: Toxicity
| hERG Blockers: | 0.082 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.071 |
| Eye Corrosion: | 0.928 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.889 |
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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 | ||
| ENC001553 |  |
0.913 | D0O1PH |  |
0.843 | ||
| ENC001419 |  |
0.905 | D07ILQ |  |
0.618 | ||
| ENC001592 |  |
0.905 | D0O1TC |  |
0.595 | ||
| ENC001555 |  |
0.905 | D0UE9X |  |
0.519 | ||
| ENC001591 |  |
0.905 | D0Z5SM |  |
0.481 | ||
| ENC001100 |  |
0.905 | D00AOJ |  |
0.477 | ||
| ENC001775 |  |
0.875 | D0Z5BC |  |
0.456 | ||
| ENC002275 |  |
0.817 | D0OR6A |  |
0.440 | ||
| ENC001627 |  |
0.817 | D00FGR |  |
0.438 | ||
| ENC001589 |  |
0.810 | D05ATI |  |
0.429 | ||