22-hydroxy-2,3-dihydroxypropyl ester - Compound Card

22-hydroxy-2,3-dihydroxypropyl ester

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22-hydroxy-2,3-dihydroxypropyl ester

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Lipid
    • Subclass: Fatty Acid Ester
Canonical Smiles OCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI InChI=1S/C25H50O5/c26-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25(29)30-23-24(28)22-27/h24,26-28H,1-23H2
InChIKey KRMBEMLTXHZFOI-UHFFFAOYSA-N
Formula C25H50O5
HBA 5
HBD 3
MW 430.67
Rotatable Bonds 24
TPSA 86.99
LogP 5.68
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.96
Exact Mass 430.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Dialium excelsum Leguminosae/Fabaceae Plantae 1608024

Showing of synonyms

  • Awantu A, Lenta B, et al. (2011). Dialiumoside, an Olean-18-ene Triterpenoid from Dialium excelsum. Zeitschrift für Naturforschung B. 2011, 66(6), 624-628. [View]
Pubchem: 54009765

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.57
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.82
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.77

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.0
Plasma Protein Binding
20.02
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
4.18
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.03
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.91
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.64
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
-9.9
Rat (Acute)
1.54
Rat (Chronic Oral)
2.98
Fathead Minnow
3.99
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
505.3
Hydration Free Energy
-4.27
Log(D) at pH=7.4
3.64
Log(P)
7.47
Log S
-6.15
Log(Vapor Pressure)
-11.22
Melting Point
85.67
pKa Acid
10.56
pKa Basic
5.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9455
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8871
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8463
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8362
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8175
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8169
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7916
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7849
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7273

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