Dihydroxy hexadecanoic acid - Compound Card

Dihydroxy hexadecanoic acid

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Dihydroxy hexadecanoic acid

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Lipid
    • Subclass: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCC(C(=O)O)(O)O
InChI InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19,20)15(17)18/h19-20H,2-14H2,1H3,(H,17,18)
InChIKey HAFGDDFWCDLGEW-UHFFFAOYSA-N
Formula C16H32O4
HBA 3
HBD 3
MW 288.43
Rotatable Bonds 14
TPSA 77.76
LogP 3.84
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 288.23
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cynara cardunculus Asteraceae Plantae 4265

Showing of synonyms

  • Farag MA, El-Ahmady SH, et al. (2013). Metabolomics driven analysis of artichoke leaf and its commercial products via UHPLC–q-TOF-MS and chemometrics. Phytochemistry,2013,95,177-187. [View] [PubMed]
Pubchem: 53866632
Nmrshiftdb2: 70019512

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.7
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-2.57
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-4.15

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.27
Plasma Protein Binding
35.49
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
1.02
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.84
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.17
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.97
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
6.79
Rat (Acute)
2.09
Rat (Chronic Oral)
2.67
Fathead Minnow
3.27
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
275.3
Hydration Free Energy
-6.63
Log(D) at pH=7.4
2.68
Log(P)
4.96
Log S
-3.47
Log(Vapor Pressure)
-10.13
Melting Point
119.74
pKa Acid
2.62
pKa Basic
7.25
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ficolin-2 Q15485 FCN2_HUMAN Homo sapiens 3 0.9270
Ficolin-2 Q15485 FCN2_HUMAN Homo sapiens 3 0.9270
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9219
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9219
Mexicain P84346 MEX1_JACME Jacaratia mexicana 3 0.8977
Mexicain P84346 MEX1_JACME Jacaratia mexicana 3 0.8977
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.8944
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.8944
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.7567
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.7567
Ornithine transcarbamylase, mitochondrial P00480 OTC_HUMAN Homo sapiens 3 0.7295
Ornithine transcarbamylase, mitochondrial P00480 OTC_HUMAN Homo sapiens 3 0.7295
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7203
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7203
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7111
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7111
Uricase Q00511 URIC_ASPFL Aspergillus flavus 3 0.7030
Uricase Q00511 URIC_ASPFL Aspergillus flavus 3 0.7030

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