Stearic acid - Compound Card

Stearic acid

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Stearic acid

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Fungi, Plantae
  • Class: Lipid
    • Subclass: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCCCCC(=O)O
InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-N
Formula C18H36O2
HBA 1
HBD 1
MW 284.48
Rotatable Bonds 16
TPSA 37.3
LogP 6.33
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 284.27
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Crinum augustum Amaryllidaceae Plantae 16055
2 Hyphaene thebaica Arecaceae Plantae 115479
3 Euphorbia helioscopia Euphorbiaceae Plantae 154990
4 Nigrospora sphaerica Trichosphaeriaceae Fungi 114231
5 Juniperus phoenicea Cupressaceae Plantae 61308
6 Mkilua fragrans Annonaceae Plantae 49754
7 Escinops ellenbeckii Asteraceae Plantae
8 Vernonia galamensis Asteraceae Plantae 83960
9 Hypericum riparium Guttiferae Plantae 269018
10 Melilotus officinalis Leguminosae/Fabaceae Plantae 47083
11 Quercus suber Fagaceae Plantae 58331

Showing of synonyms

  • Hymete A, Rohloff J, et al. (2005). Acetylenic thiophenes from the roots of Escinops ellenbeckii from Ethiopia. Natural Product Research,2005,19(8),755-761. [View] [PubMed]
  • El-Hafiz MAA. (1991). Aliphatic hydroxyketones from Crinum augustum. Phytochemistry,1991,30(9),3127-3129. [View]
  • Baraza LD, Nkunya MH, et al. (2006). C18 tetraynoic fatty acids and essential oil composition of Mkilua fragrans. Natural Product Research,2006,20(2),187-193. [View] [PubMed]
  • Simões R, Miranda I, et al. (2021). Chemical composition of leaf cutin in six Quercus suber provenances. Phytochemistry, 2021, 181, 112570. [View] [PubMed]
  • Nasri N, Tlili N, et al. (2011). Chemical compounds from Phoenician juniper berries (Juniperus phoenicea). Natural Product Research,2011,25(18),1733-1742. [View]
  • Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [View]
  • Metwaly AM, Kadry HA, et al. (2014). Nigrosphaerin A a new isochromene derivative from the endophytic fungus Nigrospora sphaerica. Phytochemistry Letters,2014,7,1-5. [View]
  • Bedemo B, Fiseha A, et al. (2006). Phytochemical investigation on the seeds of Vernonia galamensis. M.Sc. Thesis-1, Addis Ababa University, Ethiopia,2006. [View] [PubMed]
  • Sisay M.A, Mammo W, et al. (2021). Phytochemical studies of Melilotus officinalis. Bull. Chem. Soc. Ethiop. 2021, 35(1), 141-150.. [View]
  • Eldahshan OA, Ayoub NA, et al. (2008). Potential superoxide anion radical scavenging activity of doum palm (Hyphaene thebaica L.) leaves extract. Records of Natural Products,2008,2(3),83-93. [View]
  • Tanemossu SA, Franke K, et al. (2014). Rare biscoumarin derivatives and flavonoids from Hypericum riparium.. Phytochemistry,2014, 105, 171-177. [View] [PubMed]
Pubchem: 5281
Chebi: 28842
Nmrshiftdb2: 10016909
Metabolights: MTBLC28842
Drugbank: DB03193
Pdb Ligand: STE
Bindingdb: 50240485
CPRiL: 261

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.86
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.99
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.79

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.51
Plasma Protein Binding
43.58
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
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
0.03
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.05
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.22
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.92
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
6.63
Rat (Acute)
1.34
Rat (Chronic Oral)
2.43
Fathead Minnow
3.92
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
361.91
Hydration Free Energy
-4.55
Log(D) at pH=7.4
4.13
Log(P)
8.14
Log S
-5.25
Log(Vapor Pressure)
-6.59
Melting Point
75.06
pKa Acid
4.95
pKa Basic
8.66
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9281
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9281
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7546
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7546

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