1,3,4,6-tetra-O-acetyl-beta-d-fructofuranosyl tetraacetate alpha-d-glucopyranoside - Compound Card

1,3,4,6-tetra-O-acetyl-beta-d-fructofuranosyl tetraacetate alpha-d-glucopyranoside

Select a section from the left sidebar

1,3,4,6-tetra-O-acetyl-beta-d-fructofuranosyl tetraacetate alpha-d-glucopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Carbohydrate
Canonical Smiles CC(=O)OCC1(OC2OC(COC(=O)C)C(C(C2OC(=O)C)OC(=O)C)OC(=O)C)OC(C(C1OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C27H36O19/c1-11(28)36-9-19-20(38-13(3)30)21(39-14(4)31)22(40-15(5)32)25(44-19)45-27(10-37-12(2)29)24(42-17(7)34)23(41-16(6)33)26(46-27)43-18(8)35/h19-26H,9-10H2,1-8H3
InChIKey HMLOSQFETWUOEH-UHFFFAOYSA-N
Formula C27H36O19
HBA 19
HBD 0
MW 664.57
Rotatable Bonds 12
TPSA 238.09
LogP -0.87
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 664.19
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Haloxylon scoparium Chenopodiaceae Plantae 1665493

Showing of synonyms

  • Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCC1OC2CCCCO2

Level: 1

Mol. Weight: 664.57 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 664.57 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 664.57 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.33
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.4
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
4.63

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.15
Plasma Protein Binding
-14.08
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
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.41
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.24
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.74
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
8.05
Micronucleos
Toxic
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
-14180.7
Rat (Acute)
2.31
Rat (Chronic Oral)
2.5
Fathead Minnow
35.3
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
262.33
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-0.62
Log(P)
1.01
Log S
-2.7
Log(Vapor Pressure)
-8.48
Melting Point
57.14
pKa Acid
5.53
pKa Basic
-8.26

No predicted protein targets found for this compound.

Download SDF