9,10-epoxy-18-hydroxyoctadecanoic acid - Compound Card

9,10-epoxy-18-hydroxyoctadecanoic acid

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9,10-epoxy-18-hydroxyoctadecanoic acid

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Omega-Hydroxy Fatty Acid
Canonical Smiles OCCCCCCCCC1OC1CCCCCCCC(=O)O
InChI InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)
InChIKey ITTPZDMHCNGAGQ-UHFFFAOYSA-N
Formula C18H34O4
HBA 3
HBD 2
MW 314.47
Rotatable Bonds 16
TPSA 70.06
LogP 4.29
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 314.25
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: 9818312
Chebi: 133381
Metabolights: MTBLC133381

No compound-protein relationship available.

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 314.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.03
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
-3.8

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.8
Plasma Protein Binding
1.73
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
9.75
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.99
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.45
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.94
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
4.47
Rat (Acute)
1.64
Rat (Chronic Oral)
2.14
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
416.52
Hydration Free Energy
-3.93
Log(D) at pH=7.4
0.99
Log(P)
4.15
Log S
-4.26
Log(Vapor Pressure)
-6.92
Melting Point
58.88
pKa Acid
5.25
pKa Basic
5.19
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bile salt hydrolase/transferase P54965 CBH_CLOPE Clostridium perfringens 3 0.8442
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7087
Peptide deformylase P0A6K3 DEF_ECOLI Escherichia coli 3 0.7077

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