18-hydroxyoctadec-9,12-dienoic acid - Compound Card

18-hydroxyoctadec-9,12-dienoic acid

Select a section from the left sidebar

18-hydroxyoctadec-9,12-dienoic acid

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Unsaturated Omega-Hydroxy Fatty Acid
Canonical Smiles OCCCCC/C=C/C/C=C/CCCCCCCC(=O)O
InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1+,7-5+
InChIKey KPBOLLJJMHIJPH-SMMBBOSVSA-N
Formula C18H32O3
HBA 2
HBD 2
MW 296.45
Rotatable Bonds 15
TPSA 57.53
LogP 4.86
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.72
Exact Mass 296.24
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: 18981428
Nmrshiftdb2: 70001188

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.95
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.89
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
Penetrable
Fraction Unbound (Human)
1.19
Plasma Protein Binding
34.8
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-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
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
1.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.71
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.71
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.09
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
3.21
Rat (Acute)
1.41
Rat (Chronic Oral)
2.47
Fathead Minnow
4.39
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
392.3
Hydration Free Energy
-3.98
Log(D) at pH=7.4
1.61
Log(P)
5.25
Log S
-3.94
Log(Vapor Pressure)
-6.83
Melting Point
46.81
pKa Acid
6.28
pKa Basic
6.72
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
2,2-dialkylglycine decarboxylase P16932 DGDA_BURCE Burkholderia cepacia 3 0.7148

Download SDF