1',26'-bis-[(S)-2,3-dihydroxypropyl] hexacosanedioate - Compound Card

1',26'-bis-[(S)-2,3-dihydroxypropyl] hexacosanedioate

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1',26'-bis-[(S)-2,3-dihydroxypropyl] hexacosanedioate

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Glyceride
    • Subclass: Monoglyceride
Canonical Smiles OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O)O
InChI InChI=1S/C32H62O8/c33-25-29(35)27-39-31(37)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-32(38)40-28-30(36)26-34/h29-30,33-36H,1-28H2/t29-,30+
InChIKey IWRZPJRMYIPIMI-RNPORBBMSA-N
Formula C32H62O8
HBA 8
HBD 4
MW 574.84
Rotatable Bonds 31
TPSA 133.52
LogP 6.14
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 574.44
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Entada abyssinica Leguminosae/Fabaceae Plantae 204973

Showing of synonyms

  • Melong R, Kapche D, et al. (2014). A New Aggreceride Analogue and a Peltogynoid Isolated from the Stem Bark of Entada abyssinica (Fabaceae). Natural Product Communications, 2014, 9(10), 1499-1502. [View] [PubMed]

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.5
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.41
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.78

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.92
Plasma Protein Binding
28.56
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
2.76
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.43
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.9
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.06
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
-1868.36
Rat (Acute)
1.93
Rat (Chronic Oral)
3.8
Fathead Minnow
8.75
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
530.22
Hydration Free Energy
-2.84
Log(D) at pH=7.4
3.01
Log(P)
8.7
Log S
-6.65
Log(Vapor Pressure)
-11.82
Melting Point
93.63
pKa Acid
10.3
pKa Basic
5.54
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9436
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8913
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8818
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8813
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8528
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8439
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8190
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8180
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7963
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7894
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7012

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