2,3-dihydroxypropyl heptacosanoate - Compound Card

2,3-dihydroxypropyl heptacosanoate

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2,3-dihydroxypropyl heptacosanoate

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI InChI=1S/C30H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(33)34-28-29(32)27-31/h29,31-32H,2-28H2,1H3
InChIKey UBPHNKCXZWAOFK-UHFFFAOYSA-N
Formula C30H60O4
HBA 4
HBD 2
MW 484.81
Rotatable Bonds 28
TPSA 66.76
LogP 8.66
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 484.45
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Anthonotha macrophylla Leguminosae/Fabaceae Plantae 162653

Showing of synonyms

  • Kinyok MJ, Wilhelm A, et al. (2021). Chemical constituents of the leaves of Anthonotha macrophylla (Leguminosae).. Natural product research,2021, 35(21), 3865-3872. [View] [PubMed]
Pubchem: 21777880
Nmrshiftdb2: 70107604

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.34
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.87
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.5

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.23
Plasma Protein Binding
32.44
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
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
2.98
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.54
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.17
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.51
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
-112.28
Rat (Acute)
1.92
Rat (Chronic Oral)
3.25
Fathead Minnow
4.34
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
502.33
Hydration Free Energy
-2.79
Log(D) at pH=7.4
5.74
Log(P)
11.87
Log S
-6.62
Log(Vapor Pressure)
-10.57
Melting Point
85.45
pKa Acid
10.54
pKa Basic
4.87
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9458
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8864
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8763
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8574
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8375
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8232
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7952
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7892
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7748
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7110
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7025
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7020

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