Hylodiglyceride - Compound Card

Hylodiglyceride

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Hylodiglyceride

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Glyceride
    • Subclass: Monoglyceride
Canonical Smiles OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O)O
InChI InChI=1S/C23H44O8/c24-16-20(26)18-30-22(28)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(29)31-19-21(27)17-25/h20-21,24-27H,1-19H2/t20-,21-/m0/s1
InChIKey FGMUNRBONGMOFC-SFTDATJTSA-N
Formula C23H44O8
HBA 8
HBD 4
MW 448.6
Rotatable Bonds 22
TPSA 133.52
LogP 2.63
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 448.3
Number of Lipinski Rule Violations 0
# 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]
Pubchem: 102229245

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.53
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.28
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.51

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.41
Plasma Protein Binding
14.71
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
5.63
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.42
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.84
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.78
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
-22.22
Rat (Acute)
1.3
Rat (Chronic Oral)
3.33
Fathead Minnow
3.92
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
520.08
Hydration Free Energy
-4.96
Log(D) at pH=7.4
1.97
Log(P)
3.93
Log S
-5.27
Log(Vapor Pressure)
-11.19
Melting Point
82.72
pKa Acid
9.82
pKa Basic
6.06
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9453
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8914
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8825
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8432
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8185
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8088
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7926
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7907
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7824
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7563
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7235
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7021
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7009

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