N-butyl-beta-D-fructopyranoside - Compound Card

N-butyl-beta-D-fructopyranoside

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N-butyl-beta-D-fructopyranoside

Structure
Zoomed Structure
  • Family: Myrtaceae
  • Kingdom: Plantae
  • Class: Glycoside
    • Subclass: Butyl Fructopyranoside
Canonical Smiles CCCCO[C@]1(CO)OC[C@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1
InChIKey NAJPAGUETSZHOG-DOLQZWNJSA-N
Formula C10H20O6
HBA 6
HBD 4
MW 236.26
Rotatable Bonds 5
TPSA 99.38
LogP -1.4
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 236.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Syzygium grande Myrtaceae Plantae 1042139

Showing of synonyms

  • Samy M.N, Sugimoto S, et al. (2014). One new flavonoid xyloside and one new natural triterpene rhamnoside from the leaves of Syzygium grande. Phytochemistry Letters, 2014, 10, 86-90. [View]
Pubchem: 50914217
Nmrshiftdb2: 60025921

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 86.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.2
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.88
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.61

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.27
Plasma Protein Binding
37.88
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
2.36
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.86
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.82
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.66
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
-2.0
Rat (Acute)
1.19
Rat (Chronic Oral)
2.67
Fathead Minnow
1.73
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
351.49
Hydration Free Energy
-20.34
Log(D) at pH=7.4
-0.49
Log(P)
-1.02
Log S
-0.54
Log(Vapor Pressure)
-9.8
Melting Point
131.79
pKa Acid
8.08
pKa Basic
4.78
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.9287
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8122
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.8116
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8016
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7865
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 4 0.7540
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.7409
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7307

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