2,3-dihydroxypropyl octacosanoate - Compound Card

2,3-dihydroxypropyl octacosanoate

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2,3-dihydroxypropyl octacosanoate

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI InChI=1S/C31H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31(34)35-29-30(33)28-32/h30,32-33H,2-29H2,1H3
InChIKey BQMPZRKQANYIQU-UHFFFAOYSA-N
Formula C31H62O4
HBA 4
HBD 2
MW 498.83
Rotatable Bonds 29
TPSA 66.76
LogP 9.05
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 498.46
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Plumeria rubra Apocynaceae Plantae 62097

Showing of synonyms

  • Kuigoua GM, Kouam SF, et al. (2010). Minor secondary metabolic products from the stem bark of Plumeria rubra Linn. displaying antimicrobial activities. Planta medica,2010, 76(6), 620-625. [View] [PubMed]
Pubchem: 317842

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.32
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)
2.27
Plasma Protein Binding
33.88
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
2.96
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.53
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.18
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.52
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
-189.18
Rat (Acute)
1.94
Rat (Chronic Oral)
3.3
Fathead Minnow
4.36
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
509.11
Hydration Free Energy
-2.93
Log(D) at pH=7.4
5.94
Log(P)
12.4
Log S
-6.68
Log(Vapor Pressure)
-10.8
Melting Point
87.76
pKa Acid
10.62
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 0.9452
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8887
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8762
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8632
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8196
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8149
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8065
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7896
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7482

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