Select a section from the left sidebar
9,10,18-trihydroxyoctadecanoic acid
- 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
9,10,18-trihydroxyoctadecanoic acid
496-86-6
9,10,18-trihydroxystearic acid
9,10,18-trihydroxy-octadecanoic acid
Octadecanoic acid, 9,10,18-trihydroxy-
9E7QH7XW34
9,10,18-Trihydroxy-stearic acid
CHEBI:133325
Floionolate
Phloionolate
9,10,18-trihydroxyoctadecanoate
9,10,18-Trihydroxy-octadecanoate
Phloionolic acid
UNII-9E7QH7XW34
9,10,18-trihydroxystearate
Aleutiric acid
Compound NP-023781
SCHEMBL1134705
DTXSID60415257
OISFHODBOQNZAG-UHFFFAOYSA-N
LMFA02000147
AKOS040737422
C19621
Q53679584
Pubchem:
5282938
Cas:
496-86-6
Chebi:
133325
Nmrshiftdb2:
60063038
Metabolights:
MTBLC133325
Comptox:
DTXSID60415257
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 |