9,10,18-trihydroxyoctadecanoic acid - Compound Card

9,10,18-trihydroxyoctadecanoic acid

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9,10,18-trihydroxyoctadecanoic acid

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Omega-Hydroxy Fatty Acid
Canonical Smiles OCCCCCCCCC(C(CCCCCCCC(=O)O)O)O
InChI InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)
InChIKey OISFHODBOQNZAG-UHFFFAOYSA-N
Formula C18H36O5
HBA 4
HBD 4
MW 332.48
Rotatable Bonds 17
TPSA 97.99
LogP 3.25
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 332.26
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: 5282938
Chebi: 133325
Nmrshiftdb2: 60063038
Metabolights: MTBLC133325

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.58
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.12
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.68

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.82
Plasma Protein Binding
3.96
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
5.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.16
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.46
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.39
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)
0.92
Rat (Chronic Oral)
2.86
Fathead Minnow
3.95
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
427.33
Hydration Free Energy
-6.94
Log(D) at pH=7.4
-0.14
Log(P)
3.0
Log S
-2.85
Log(Vapor Pressure)
-8.6
Melting Point
72.09
pKa Acid
5.18
pKa Basic
5.52
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.9244
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.9242
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.9057
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.9045
1,4-alpha-glucan branching enzyme GlgB A7ZSW5 GLGB_ECO24 Escherichia coli O139:H28 3 0.9032
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.8735
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8493
Fatty acid-binding protein 2, liver P81400 FABP2_AMBME Ambystoma mexicanum 3 0.8446
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.8241
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8197
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8071
N-acyl homoserine lactonase AiiA P0CJ63 AHLLA_BACTK Bacillus thuringiensis subsp. kurstaki 3 0.8064
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7913
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7898
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7788
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7649
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.7613
Glyoxylate carboligase P0AEP7 GCL_ECOLI Escherichia coli 3 0.7589
2-dehydro-3-deoxyphosphooctonate aldolase P0A715 KDSA_ECOLI Escherichia coli 3 0.7578
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7417
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7400
Avidin-related protein 4/5 P56734 AVR4_CHICK Gallus gallus 3 0.7386
Trifunctional purine biosynthetic protein adenosine-3 P22102 PUR2_HUMAN Homo sapiens 3 0.7347
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7298
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7216
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7161
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7071
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7069
A disintegrin and metalloproteinase with thrombospondin motifs 5 Q9UNA0 ATS5_HUMAN Homo sapiens 4 0.7023
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7019
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7001

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