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Sucrose
- Family: Plantae - Ochnaceae
- Kingdom: Plantae
-
Class: Sugar
- Subclass: Disaccharide
| Canonical Smiles | OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 |
| InChIKey | CZMRCDWAGMRECN-UGDNZRGBSA-N |
| Formula | C12H22O11 |
| HBA | 11 |
| HBD | 8 |
| MW | 342.3 |
| Rotatable Bonds | 5 |
| TPSA | 189.53 |
| LogP | -5.4 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 342.12 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Bunium incrassatum | Apiaceae | Plantae | 1094602 |
| 2 | Perralderia coronopifolia | Asteraceae | Plantae | 119184 |
| 3 | Ochna schweinfurthiana | Ochnaceae | Plantae | 2699578 |
Showing of synonyms
Sucrose
57-50-1
Saccharose
Rohrzucker
Microse
Rock candy
Amerfand
Amerfond
Sucrose, pure
Sacarosa
Sacharose
CCRIS 2120
HSDB 500
Sucraloxum [INN-Latin]
CHEBI:17992
NCI-C56597
(+)-Sucrose
AI3-09085
Sucrose, purified
EINECS 200-334-9
NSC 406942
DTXSID2021288
UNII-C151H8M554
GNE-410
S-67F
Glc(alpha1->2beta)Fru
C151H8M554
NSC-406942
DTXCID101288
Sucraloxum (INN-Latin)
SUCROSE (II)
SUCROSE [II]
SUCROSE (USP-RS)
SUCROSE [USP-RS]
SUCROSE (EP IMPURITY)
SUCROSE [EP IMPURITY]
SUCROSE (EP MONOGRAPH)
SUCROSE [EP MONOGRAPH]
Saccarose
Beetsugar
Manalox AS
DYSPEPSIA HEADACHE
SUCROSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)
200-334-9
A-5
Sucrose (acgih:osha)
Sugar
Table sugar
Cane sugar
White sugar
D-Sucrose
Saccharum
Confectioner's sugar
D-(+)-Saccharose
D-Saccharose
Sucrose, dust
D(+)-Saccharose
D-(+)-Sucrose
Beta-D-Fructofuranosyl-alpha-D-glucopyranoside
Alpha-D-Glucopyranosyl beta-D-fructofuranoside
Beta-D-Fructofuranosyl alpha-D-glucopyranoside
(alpha-D-Glucosido)-beta-D-fructofuranoside
Fructofuranoside, alpha-D-glucopyranosyl, beta-D
Glucopyranoside, beta-D-fructofuranosyl, alpha-D
MFCD00006626
Alpha-D-Glucopyranoside, beta-D-fructofuranosyl-
1-alpha-D-glucopyranosyl-2-beta-D-fructofuranoside
Alpha-D-Glucopyranoside, beta-D-fructofuranosyl
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Beta-D-Fruf-(2<->1)-alpha-D-Glcp
NCGC00164248-01
Sucraloxum
Sucrose [USAN:JAN]
Sucrose Palmitic Acid (1:1 Mixture)
Compressible sugar
CAS-57-50-1
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
92004-84-7
Sucrose - USP
Sucrose [JAN:NF]
GLC-(1-2)FRU
Frost Sugar
Sucrose,ultrapure
Sucrose, AR
Sucrose, LR
Sucrose, ultrapure
Sucrose, USP
Sucrose ACS grade
Sucrose (Standard)
Sucrose (TN)
Sugar spheres (NF)
REFINED SUGAR
Sucrose, ACS reagent
1af6
SUGAR, WHITE
SUCROSE [VANDF]
Sucrose (for injection)
SUCROSE [HSDB]
Sucrose (JP18/NF)
SUCROSE [FCC]
SUCROSE [JAN]
SUGAR [VANDF]
SUCROSE [MI]
SUCROSE [NF]
Sucrose Biochemical grade
SUCROSE [WHO-DD]
Sucrose, SAJ first grade
SACCHARUM OFFICINALE
Sugar, compressible (NF)
Bmse000119
Bmse000804
Bmse000918
Epitope ID:153236
Sucrose, >=99.5%
Sucrose, JIS special grade
White soft sugar (JP18)
Sucrose, analytical standard
Sucrose, cell culture tested
Sugar, confectioner's (NF)
1-alpha-D-glucopyranosyl-2-beta-D-fructofranoside
Sucrose, p.a., ACS reagent
CHEMBL253582
GTPL5411
CHEBI:65313
HY-B1779R
Sucrose, Molecular Biology Grade
Sucrose, >=99.5% (GC)
Alpha-D-Glc-(1-2)-beta-D-Fru
SACCHARUM OFFICINALE [HPUS]
HY-B1779
Tox21_112093
Tox21_201397
Tox21_300410
BDBM50108105
S3598
Sucrose, for electrophoresis, >99%
AKOS024306988
Alpha-D-Glc-(1-->2)-beta-D-Fru
DB02772
MP02333
OS02339
OS59592
Sucrose, BioXtra, >=99.5% (GC)
A-D-Glucopyranosyl A-D-fructofuranoside
B -D-Fructofuranosyl a-D-glucopyranoside
NCGC00164248-02
NCGC00164248-03
NCGC00164248-05
NCGC00254237-01
NCGC00258948-01
D-Saccharose 20000 microg/mL in Water
Sucrose, meets USP testing specifications
Sucrose, Vetec(TM) reagent grade, 99%
D-Saccharose 1000 microg/mL in Methanol
Alpha-D-Glucopyranosylbeta-D-fructofuranoside
CS-0013810
S0111
Sucrose, Grade I, plant cell culture tested
Sucrose, Grade II, plant cell culture tested
C00089
D00025
D70407
EN300-126630
Sucrose, for molecular biology, >=99.5% (GC)
SR-01000883983
Q4027534
SR-01000883983-1
Sucrose, for microbiology, ACS reagent, >=99.0%
Alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside
BRD-K74724920-001-02-4
2-O-a-D-glucopyranosyl-b-D-fructofuranoside
Sucrose, British Pharmacopoeia (BP) Reference Standard
Sucrose, European Pharmacopoeia (EP) Reference Standard
Sucrose, Vetec(TM) reagent grade, RNase and DNase free
Z1589255958
.BETA.-D-FRUCTOFURANOSYL-.ALPHA.-D-GLUCOPYRANOSIDE
Beta-D-fructofuranosyl-(2&harr
1)-alpha-D-glucopyranoside
2-O-?-D-glucopyranosyl-?-D-fructofuranoside
Sucrose, analytical standard, for enzymatic assay kit SCA20
.ALPHA.-D-GLUCOPYRANOSIDE, .BETA.-D-FRUCTOFURANOSYL-
Sucrose, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent
Sucrose, BioUltra, for molecular biology, >=99.5% (HPLC)
Sucrose, United States Pharmacopeia (USP) Reference Standard
Carbon isotopes in sucrose, NIST(R) RM 8542, IAEA-CH-6 sucrose
SUCROSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]
Compressible sugar, United States Pharmacopeia (USP) Reference Standard
Sucrose, puriss., meets analytical specification of Ph. Eur., BP, NF
(2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
8027-47-2
8030-20-4
85456-51-5
86101-30-6
87430-66-8
Sucrose, BioReagent, suitable for cell culture, suitable for insect cell culture, >=99.5% (GC)
- Bousetla A, Zellagui A, et al. (2015). Chemical constituents of the roots of Algerian Bunium incrassatum and evaluation of its antimicrobial activity. Arabian Journal of Chemistry,2015,8,313-316. [View]
- Boussaha S, Bekhouche K, et al. (2015). Chemical constituents, in vitro antioxidant and antiproliferative activities of Perralderia coronopifolia Coss. subsp. eu-coronopifolia M. var. typica M. extract. Records of Natural Products,2015,9(3),312-322. [View]
- Ndongo JT, Issa ME, et al. (2015). Cytotoxic flavonoids and other constituents from the stem bark of Ochna schweinfurthiana.. Natural product research,2015, 29(17), 1684-1687. [View] [PubMed]
Pubchem:
5988
Cas:
57-50-1
Gnps:
CCMSLIB00000426285
Zinc:
ZINC000004217475
Kegg Ligand:
C00089
Chebi:
17992
Nmrshiftdb2:
60018649
Metabolights:
MTBLC17992
Chembl:
CHEMBL253582
Comptox:
DTXSID2021288
Drugbank:
DB02772
Bindingdb:
50108105
CPRiL:
248
SMILES: O1CCCC1OC2CCCCO2
Level: 1
Mol. Weight: 342.3 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 342.3 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 342.3 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.45
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.150
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.450
- Plasma Protein Binding
- 50.67
- 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
- 2.560
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.710
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.960
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.630
- 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
- -5.100
- Rat (Acute)
- 1.330
- Rat (Chronic Oral)
- 3.330
- Fathead Minnow
- 0.000
- 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
- 456.410
- Hydration Free Energy
- -19.960
- Log(D) at pH=7.4
- -2.630
- Log(P)
- -3.66
- Log S
- 0.05
- Log(Vapor Pressure)
- -17.61
- Melting Point
- 168.52
- pKa Acid
- 6.04
- pKa Basic
- 5.71
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8637 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8637 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8215 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8215 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7603 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7603 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7519 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7519 |