Glyceryl-1-eicosanoate - Compound Card

Glyceryl-1-eicosanoate

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Glyceryl-1-eicosanoate

Structure
Zoomed Structure
  • Family: Plantae - Malvaceae
  • Kingdom: Plantae
  • Class: Ester
Canonical Smiles CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3
InChIKey UMEKPPOFCOUEDT-UHFFFAOYSA-N
Formula C23H46O4
HBA 4
HBD 2
MW 386.62
Rotatable Bonds 21
TPSA 66.76
LogP 5.92
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 27
Formal Charge 0
Fraction CSP3 0.96
Exact Mass 386.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Sida spinosa Malvaceae Plantae 108380

Showing of synonyms

  • Darwish FM, Reinecke MG (2003). Ecdysteroids and other constituents from Sida spinosa L. Phytochemistry,2003,62(8),1179-1184. [View] [PubMed]
Pubchem: 3246944
Chebi: 142495
Nmrshiftdb2: 70120421
Metabolights: MTBLC142495

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.4
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.83
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.26

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.91
Plasma Protein Binding
22.87
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
4.34
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.6
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.2
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.36
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
3.72
Rat (Acute)
1.62
Rat (Chronic Oral)
2.96
Fathead Minnow
4.0
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
437.21
Hydration Free Energy
-6.33
Log(D) at pH=7.4
4.35
Log(P)
8.18
Log S
-6.18
Log(Vapor Pressure)
-8.46
Melting Point
68.27
pKa Acid
10.01
pKa Basic
5.03
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9489
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9489
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.9033
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.9033
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8852
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8852
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8721
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8721
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8251
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8251
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8206
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8206
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8107
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8107
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8007
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8007
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7908
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7908
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7259
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7259
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7072
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7072
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7006
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7006

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