NPs Basic Information
|
Name |
Bovinic acid
|
| Molecular Formula | C18H32O2 | |
| IUPAC Name* |
(9Z,11E)-octadeca-9,11-dienoic acid
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|
| SMILES |
CCCCCC/C=C/C=C\CCCCCCCC(=O)O
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| 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-
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|
| InChIKey |
JBYXPOFIGCOSSB-GOJKSUSPSA-N
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|
| 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
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|
| CAS | 2540-56-9 | |
| PubChem CID | 5280644 | |
| ChEMBL ID | CHEMBL4303722 |
*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: | 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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 0.528 | Fu: | 1.06% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 2.583 | Half-life (T1/2): | 0.673 |
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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 |
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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 | ||
| ENC001594 |  |
1.000 | D0O1PH |  |
0.662 | ||
| ENC001595 |  |
1.000 | D0O1TC |  |
0.644 | ||
| ENC001099 |  |
0.831 | D0UE9X |  |
0.562 | ||
| ENC001589 |  |
0.831 | D0Z5BC |  |
0.500 | ||
| ENC001762 |  |
0.800 | D0OR6A |  |
0.468 | ||
| ENC001552 |  |
0.781 | D0XN8C |  |
0.450 | ||
| ENC001419 |  |
0.754 | D09SRR |  |
0.435 | ||
| ENC001535 |  |
0.754 | D07ILQ |  |
0.427 | ||
| ENC001555 |  |
0.754 | D05ATI |  |
0.387 | ||
| ENC001584 |  |
0.754 | D0I4DQ |  |
0.385 | ||