1-O-heptatriacontanoyl glycerol - Compound Card

1-O-heptatriacontanoyl glycerol

Select a section from the left sidebar

1-O-heptatriacontanoyl glycerol

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Lipid
    • Subclass: Glycerolipid
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI InChI=1S/C40H80O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40(43)44-38-39(42)37-41/h39,41-42H,2-38H2,1H3
InChIKey UJRDLLZFIUZOOS-UHFFFAOYSA-N
Formula C40H80O4
HBA 4
HBD 2
MW 625.08
Rotatable Bonds 38
TPSA 66.76
LogP 12.56
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 44
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 624.61
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Eriosema robustum Leguminosae/Fabaceae Plantae 2730182

Showing of synonyms

  • Kuete V, Nkuete AH, et al. (2014). Cytotoxicity and modes of action of 4'-hydroxy-2',6'-dimethoxychalcone and other flavonoids toward drug-sensitive and multidrug-resistant cancer cell lines.. Phytomedicine : international journal of phytotherapy and phytopharmacology,2014, 21(12), 1651-1657. [View] [PubMed]
Pubchem: 91577666

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.2
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.19
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
4.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.57
Plasma Protein Binding
47.86
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
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
2.75
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.42
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.06
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.58
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
-16063.36
Rat (Acute)
2.0
Rat (Chronic Oral)
3.69
Fathead Minnow
38.37
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
487.98
Hydration Free Energy
-2.92
Log(D) at pH=7.4
7.86
Log(P)
17.18
Log S
-7.14
Log(Vapor Pressure)
-9.38
Melting Point
107.82
pKa Acid
11.25
pKa Basic
4.85
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9429
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8955
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8734
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8440
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8241
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8067
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7906
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7798
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7776
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7015

Download SDF