10,16-dihydroxyhexadecanoic acid - Compound Card

10,16-dihydroxyhexadecanoic acid

Select a section from the left sidebar

10,16-dihydroxyhexadecanoic acid

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Omega-Hydroxy Fatty Acid
Canonical Smiles OCCCCCCC(CCCCCCCCC(=O)O)O
InChI InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)
InChIKey VJZBXAQGWLMYMS-UHFFFAOYSA-N
Formula C16H32O4
HBA 3
HBD 3
MW 288.43
Rotatable Bonds 15
TPSA 77.76
LogP 3.5
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 Quercus suber Fagaceae Plantae 58331

Showing of synonyms

  • Simões R, Miranda I, et al. (2021). Chemical composition of leaf cutin in six Quercus suber provenances. Phytochemistry, 2021, 181, 112570. [View] [PubMed]
Pubchem: 441449
Kegg Ligand: C08285
Chebi: 692
Nmrshiftdb2: 60027724

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.29
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.93
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.63

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.84
Plasma Protein Binding
12.24
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.86
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.16
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.38
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.52
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
3.65
Rat (Acute)
1.04
Rat (Chronic Oral)
2.59
Fathead Minnow
3.92
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
390.57
Hydration Free Energy
-5.44
Log(D) at pH=7.4
-0.32
Log(P)
3.23
Log S
-2.89
Log(Vapor Pressure)
-7.17
Melting Point
74.28
pKa Acid
5.52
pKa Basic
6.41
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Suppressor of disruption of TFIIS P53078 SDT1_YEAST Saccharomyces cerevisiae 3 0.9019
Trifunctional purine biosynthetic protein adenosine-3 P22102 PUR2_HUMAN Homo sapiens 3 0.8691
Fluoroacetyl-CoA thioesterase Q1EMV2 FLK_STRCT Streptantibioticus cattleyicolor 3 0.8444
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7733
1,4-alpha-glucan branching enzyme GlgB A7ZSW5 GLGB_ECO24 Escherichia coli O139:H28 3 0.7609
Menin O00255 MEN1_HUMAN Homo sapiens 3 0.7486

Download SDF