NPs Basic Information

Name
Bovinic acid
Molecular Formula C18H32O2
IUPAC Name*
(9Z,11E)-octadeca-9,11-dienoic acid
SMILES
CCCCCC/C=C/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-
InChIKey
JBYXPOFIGCOSSB-GOJKSUSPSA-N
Synonyms
Bovinic acid; Rumenic acid; 2540-56-9; (9Z,11E)-octadeca-9,11-dienoic acid; 9,11-Octadecadienoic acid, (9Z,11E)-; cis-9, trans-11 CLA; 9Z,11E-octadecadienoic acid; (9Z,11E)-Octadecadienoic acid; 9-cis,11-trans-octadecadienoic acid; cis-9,trans-11-Octadecadienoic acid; cis-9, trans-11-octadecadienoic acid; Conjugated linoleic acid, (9Z,11E)-; 9(Z),11(E)-Conjugated Linoleic Acid; 46JZW3MR59; cis-9,trans-11 conjugated linoleic acid; cis-9, trans-11 conjugated linoleic acid; c9t11CLA; 13-oxo-9(z),11(e)-octadecadienoic acid; (9Z,11E)-Octadecadienoate; C18:2n-7,9; Conjugated linoleic acid; 9E,11E-octadecadienoic acid; UNII-46JZW3MR59; NSC-7886; Conjugated Linoleic Acid (9E,11E); Conjugated linoleic acid (9Z,11E); 9,11-cis,trans-octadecanoic acid; 9(Z),11(E)-octadecadienoic acid; starbld0000695; cis-9, trans-11-conjugated linoleic acid; CLA1; cis-9,trans-11-CLA; 9Z,11E-octadecadienoate; 9Z, 11E-Linoleic acid; Rumenic Acid (~80%); c9,t11-CLA; 9-cis-11-trans-linoleic acid; 9Z,11E-CLA; SCHEMBL1270204; C18:2, n-7,9 trans,cis; CHEMBL4303722; DTXSID1041003; CHEBI:32798; cis-9, trans-11-octadecadienoate; HMS3649F03; ZINC8219019; (9Z,11E)-Conjugated linoleic acid; (Z,E)-octadeca-9,11-dienoic acid; cis-9,trans-11 Octadecadienoic acid; Conjugated (9Z,11E)-Linoleic acid; LMFA01030118; 9C,11TR-OCTADECADIENOIC ACID; cis,trans-octadeca-9,11-dienoic acid; (9Z,11E)-9,11-octadecadienoic acid; cis-9,trans-11-conjugated-linoleic-acid; HY-113162; CS-0062319; C04056; Q284757; SR-01000946648; SR-01000946648-1; BRD-K80025777-001-01-4; C503589000; Conjugated (9Z,11E)-Linoleic acid, analytical standard
CAS 2540-56-9
PubChem CID 5280644
ChEMBL ID CHEMBL4303722
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Lineolic acids and deriva
          • Direct Parent: Lineolic acids and deriva

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 280.4 ALogp: 7.1
HBD: 1 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.314

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.853 MDCK Permeability: 0.00003270
Pgp-inhibitor: 0.007 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.527
30% Bioavailability (F30%): 0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.039 Plasma Protein Binding (PPB): 99.24%
Volume Distribution (VD): 0.528 Fu: 1.06%

ADMET: Metabolism

CYP1A2-inhibitor: 0.368 CYP1A2-substrate: 0.199
CYP2C19-inhibitor: 0.23 CYP2C19-substrate: 0.472
CYP2C9-inhibitor: 0.331 CYP2C9-substrate: 0.989
CYP2D6-inhibitor: 0.086 CYP2D6-substrate: 0.335
CYP3A4-inhibitor: 0.237 CYP3A4-substrate: 0.046

ADMET: Excretion

Clearance (CL): 2.583 Half-life (T1/2): 0.673

ADMET: Toxicity

hERG Blockers: 0.063 Human Hepatotoxicity (H-HT): 0.446
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.033 Maximum Recommended Daily Dose: 0.28
Skin Sensitization: 0.932 Carcinogencity: 0.165
Eye Corrosion: 0.874 Eye Irritation: 0.963
Respiratory Toxicity: 0.949
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.