Digalactosyl monoacylglycerol - Compound Card

Digalactosyl monoacylglycerol

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Digalactosyl monoacylglycerol

Structure
Zoomed Structure
  • Family: Plantae - Proteaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Fatty Acid Glucoside
Canonical Smiles CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H]([C@H]([C@@H]2O)O)O)[C@H](C(C1O)O)O)O
InChI InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22?,23-,24+,26+,27+,28+,29?,30-,31?,32+,33+/m0/s1
InChIKey UHISGSDYAIIBMO-SMSYGPJBSA-N
Formula C33H58O14
HBA 14
HBD 8
MW 678.81
Rotatable Bonds 23
TPSA 225.06
LogP 0.34
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 47
Formal Charge 0
Fraction CSP3 0.85
Exact Mass 678.38
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Macadamia integrifolia Proteaceae Plantae 60698

Showing of synonyms

  • El Hawary S.S, Abubaker M, et al. (2022). Phytochemical constituents and anti-tyrosinase activity of Macadamia integrifolia leaves extract. Natural product research,2022, 36(4), 1089-1094. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 678.81 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 678.81 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.25
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.12
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
33.64

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.01
Plasma Protein Binding
69.91
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
-0.05
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-3.46
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.93
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.46
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
-62831.79
Rat (Acute)
2.25
Rat (Chronic Oral)
4.0
Fathead Minnow
95.34
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
2558.86
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.23
Log(P)
2.78
Log S
-2.77
Log(Vapor Pressure)
-75.89
Melting Point
69.31
pKa Acid
4.22
pKa Basic
5.82
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8911
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8351
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8180
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7095

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