1-(26-hydroxyhexacosanoyl)glycerol - Compound Card

1-(26-hydroxyhexacosanoyl)glycerol

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1-(26-hydroxyhexacosanoyl)glycerol

Structure
Zoomed Structure
  • Family: Plantae - Boraginaceae
  • Kingdom: Plantae
  • Class: Glyceride
Canonical Smiles OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI InChI=1S/C29H58O5/c30-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-29(33)34-27-28(32)26-31/h28,30-32H,1-27H2
InChIKey APLJPCNYUIMBNB-UHFFFAOYSA-N
Formula C29H58O5
HBA 5
HBD 3
MW 486.78
Rotatable Bonds 28
TPSA 86.99
LogP 7.24
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 486.43
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cordia millenii Boraginaceae Plantae 1549839

Showing of synonyms

  • Dongmo Zeukang R, Siwe-Noundou X, et al. (2019). Cordidepsine is A Potential New Anti-HIV Depsidone from Cordia millenii, Baker. Molecules. 2019, 24(17), 3202. [View] [PubMed]
Pubchem: 10672593

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
-3.87
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.16
Plasma Protein Binding
26.22
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
3.44
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.01
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.89
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
3.73
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
-113.7
Rat (Acute)
1.73
Rat (Chronic Oral)
3.15
Fathead Minnow
4.18
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
540.57
Hydration Free Energy
-2.8
Log(D) at pH=7.4
4.42
Log(P)
9.58
Log S
-6.53
Log(Vapor Pressure)
-12.32
Melting Point
95.65
pKa Acid
10.81
pKa Basic
5.24
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9466
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8913
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8864
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8666
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8545
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8235
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8189
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8093
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7919
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7715
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7291
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7059
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7033
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7000

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