(Z)-octadec-11-enoic acid - Compound Card

(Z)-octadec-11-enoic acid

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(Z)-octadec-11-enoic acid

Structure
Zoomed Structure
  • Family: Plantae - Boraginaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CCCCCC/C=C\CCCCCCCCCC(=O)O
InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
InChIKey UWHZIFQPPBDJPM-FPLPWBNLSA-N
Formula C18H34O2
HBA 1
HBD 1
MW 282.47
Rotatable Bonds 15
TPSA 37.3
LogP 6.11
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 282.26
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cordia batesii Boraginaceae Plantae 1549838

Showing of synonyms

  • BMC chemistry, 2021, et al. (2021). Experimental and computational studies of an antiplasmodial derivative of allantoin. BMC Chem, 2021,15(1),15. [View] [PubMed]
Pubchem: 5282761
Chebi: 50464
Nmrshiftdb2: 60024698
Drugbank: DB04801
Pdb Ligand: VCA
CPRiL: 13875

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.8
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.09
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.82

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.4
Plasma Protein Binding
46.08
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
-0.78
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.34
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.89
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.29
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
4.81
Rat (Acute)
1.4
Rat (Chronic Oral)
2.34
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
360.03
Hydration Free Energy
-4.64
Log(D) at pH=7.4
3.48
Log(P)
7.28
Log S
-4.55
Log(Vapor Pressure)
-6.15
Melting Point
49.85
pKa Acid
4.93
pKa Basic
8.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9828
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.8648
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7971
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7682
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7608
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7495
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7464
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7460
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7456
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7452
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7435
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7427
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7423
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7413
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7404
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7373
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7284
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial Q5HZ00 SPS3_ARATH Arabidopsis thaliana 2 0.7268
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7266
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7172
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7170
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7159
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7112
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7111
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7047
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7046
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7018

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