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Name |
alpha-Eleostearic acid
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Molecular Formula | C18H30O2 | |
IUPAC Name* |
(9Z,11E,13E)-octadeca-9,11,13-trienoic acid
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SMILES |
CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
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InChI |
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-
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InChIKey |
CUXYLFPMQMFGPL-WPOADVJFSA-N
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Synonyms |
alpha-Eleostearic acid; 506-23-0; cis-eleostearic acid; 9Z,11E,13E-octadecatrienoic acid; (9Z,11E,13E)-octadeca-9,11,13-trienoic acid; 934U1Q8QHG; 9,11,13-Octadecatrienoic acid, (E,Z,E)-; (9Z,11E,13E)-Octadecatrienoic acid; alpha-ELA; (9Z,11E,13E)-9,11,13-Octadecatrienoic acid; cis-9, trans-11, trans-13-octadecatrienoic acid; 9c,11t,13t-CLnA; c9,t11,t13-CLnA; c9,t11,t13-linolenic acid; 9c11t13t-18:3; C18:3n-5,7,9; 9(Z),11(E),13(E)-Octadecatrienoic acid; (9E,11Z,13E)-9,11,13-Octadecatrienoic acid; 9cis,11trans,13trans-octadecatrienoic acid; (Z,E,E)-octadeca-9,11,13-trienoic acid; UNII-934U1Q8QHG; 9-cis,11-trans,13-trans-octadecatrienoic acid; Margarolic acid; elaeostearic acid; alpha-ESA; EINECS 208-029-2; alpha-eleostearinic acid; AI3-22367; 9(E),11(Z),13(E)-Octadecatrienoic acid; SCHEMBL38279; .ALPHA.-ELEOSTEARIC ACID; CHEBI:10275; DTXSID00897457; HMS3650A22; LMFA01030147; ZINC16343340; C08315; cis,trans,trans-octadeca-9,11,13-trienoic acid; octadeca-9-Cis,11-trans,13-trans-trienoic acid; SR-01000946262; 9,11,13-Octadecatrienoic acid, (9Z,11E,13E)-; Q2712733; SR-01000946262-1; CIS,TRANS,TRANS-9,11,13-OCTADECATRIENOIC ACID
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CAS | 506-23-0 | |
PubChem CID | 5281115 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 278.4 | ALogp: | 6.4 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
Heavy Atoms: | 20 | QED Weighted: | 0.341 |
Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00004230 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.638 |
30% Bioavailability (F30%): | 0.952 |
Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 98.65% |
Volume Distribution (VD): | 0.373 | Fu: | 1.54% |
CYP1A2-inhibitor: | 0.475 | CYP1A2-substrate: | 0.233 |
CYP2C19-inhibitor: | 0.278 | CYP2C19-substrate: | 0.638 |
CYP2C9-inhibitor: | 0.354 | CYP2C9-substrate: | 0.994 |
CYP2D6-inhibitor: | 0.481 | CYP2D6-substrate: | 0.892 |
CYP3A4-inhibitor: | 0.32 | CYP3A4-substrate: | 0.06 |
Clearance (CL): | 2.216 | Half-life (T1/2): | 0.619 |
hERG Blockers: | 0.105 | Human Hepatotoxicity (H-HT): | 0.623 |
Drug-inuced Liver Injury (DILI): | 0.061 | AMES Toxicity: | 0.015 |
Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.502 |
Skin Sensitization: | 0.934 | Carcinogencity: | 0.215 |
Eye Corrosion: | 0.839 | Eye Irritation: | 0.964 |
Respiratory Toxicity: | 0.948 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001544 | ![]() |
0.781 | D0O1TC | ![]() |
0.600 | ||
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0.781 | D0UE9X | ![]() |
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0.781 | D0O1PH | ![]() |
0.519 | ||
ENC001554 | ![]() |
0.729 | D0Z5BC | ![]() |
0.476 | ||
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0.636 | D0XN8C | ![]() |
0.398 | ||
ENC001589 | ![]() |
0.636 | D0OR6A | ![]() |
0.394 | ||
ENC001584 | ![]() |
0.629 | D09SRR | ![]() |
0.389 | ||
ENC001535 | ![]() |
0.629 | D0E4WR | ![]() |
0.373 | ||
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0.625 | D0I4DQ | ![]() |
0.370 | ||
ENC005221 | ![]() |
0.611 | D06FEA | ![]() |
0.340 |