SUCROSE
General Information
| Mainterm | SUCROSE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 57-50-1 |
| Regnum |
101.4 172.859 73.85 145.180 155.170 155.200 169.175 101.9 145.3 172.810 172.816 172.880 172.884 133.124 133.178 133.179 169.179 131.112 145.134 172.861 146.145 146.146 146.3 146.140 146.141 173.145 131.170 131.200 131.203 131.206 100.130 101.80 150.160 184.1854 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5988 |
| IUPAC Name | (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 |
| 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 |
| InChI Key | CZMRCDWAGMRECN-UGDNZRGBSA-N |
| Canonical SMILES | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O |
| Molecular Formula | C12H22O11 |
| Wikipedia | sucrose |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 342.297 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 5 |
| Complexity | 395.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w P A A A A A A A A A A A A A A A A A A A A S A A A A A k A A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M A C A A A B g A A A A A A A A A A A A A A A A A A A A A A A A A R E A I A A A A i Q A A F A A A H A A H A Y A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 190.0 |
| Monoisotopic Mass | 342.116 |
| Exact Mass | 342.116 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7245 |
| Human Intestinal Absorption | HIA- | 0.8682 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.6386 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8721 |
| Non-inhibitor | 0.9402 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8146 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7807 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8747 |
| CYP450 2D6 Substrate | Non-substrate | 0.8561 |
| CYP450 3A4 Substrate | Non-substrate | 0.6536 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9425 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9377 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9395 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8821 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9716 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9258 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9633 |
| Non-inhibitor | 0.8830 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9565 |
| Fish Toxicity | Low FHMT | 0.8112 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5118 |
| Honey Bee Toxicity | High HBT | 0.7352 |
| Biodegradation | Not ready biodegradable | 0.7256 |
| Acute Oral Toxicity | IV | 0.6148 |
| Carcinogenicity (Three-class) | Non-required | 0.6557 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6858 | LogS |
| Caco-2 Permeability | -0.6117 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0936 | LD50, mol/kg |
| Fish Toxicity | 2.4996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4984 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Glycosyl compounds |
| Direct Parent | O-glycosyl compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | O-glycosyl compound - Disaccharide - C-glycosyl compound - Ketal - Oxane - Tetrahydrofuran - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
From ClassyFire
Targets
- General Function:
- Beta-glucosidase activity
- Gene Name:
- bgl3
- Uniprot ID:
- Q59976
- Molecular Weight:
- 52382.78 Da
- General Function:
- Cation binding
- Specific Function:
- Catalyzes the synthesis of alpha-glucan from sucrose. Catalyzes, in addition, sucrose hydrolysis, maltose and maltotriose synthesis by successive transfers of the glucosyl moiety of sucrose onto the released glucose, and finally turanose and trehalulose synthesis, these two sucrose isomers being obtained by glucosyl transfer onto fructose.
- Gene Name:
- ams
- Uniprot ID:
- Q9ZEU2
- Molecular Weight:
- 72343.005 Da
- General Function:
- Beta-lactamase activity
- Gene Name:
- blaCTX-M-9a
- Uniprot ID:
- Q9L5C8
- Molecular Weight:
- 30951.03 Da
- Specific Function:
- Beta-lactamase activity
- Gene Name:
- blaCTX-M-14
- Uniprot ID:
- Q9L5C7
- Molecular Weight:
- 30979.09 Da
- General Function:
- Metal ion binding
- Specific Function:
- Allows the bacteria to use the host heme as an iron source. Involved in the oxidation of heme and subsequent release of iron from the heme moiety.
- Gene Name:
- hmuO
- Uniprot ID:
- P71119
- Molecular Weight:
- 24115.81 Da
- General Function:
- Metallochaperone activity
- Specific Function:
- Binds and deliver cytosolic copper to the copper ATPase proteins. May be important in cellular antioxidant defense.
- Gene Name:
- ATOX1
- Uniprot ID:
- O00244
- Molecular Weight:
- 7401.575 Da
- General Function:
- Vinculin binding
- Specific Function:
- Catalytic subunit of the tRNA-splicing ligase complex that acts by directly joining spliced tRNA halves to mature-sized tRNAs by incorporating the precursor-derived splice junction phosphate into the mature tRNA as a canonical 3',5'-phosphodiester. May act as an RNA ligase with broad substrate specificity, and may function toward other RNAs.
- Gene Name:
- RTCB
- Uniprot ID:
- Q9Y3I0
- Molecular Weight:
- 55209.95 Da
- General Function:
- Photoreceptor activity
- Specific Function:
- Acts as a blue-light photoreceptor and photo-protectant. Essential for inhibiting damaged induced by excess blue-green light via a process known as non-photochemical quenching (NPQ). Binding carotenoids improves OCP's intrinsic photoprotectant activity by broadening its absorption spectrum and facilitating the dissipation of absorbed energy (PubMed:15751975). In the dark or dim light the stable inactive form (OCP-O) is orange, upon illumination with blue-green light it converts to a metastable active red form (OCP-R), inducing energy dissipation, quenching cellular fluorescence via NPQ (By similarity).
- Uniprot ID:
- P83689
- Molecular Weight:
- 35347.29 Da
- General Function:
- Porin activity
- Specific Function:
- Porin for sucrose uptake.
- Gene Name:
- scrY
- Uniprot ID:
- P22340
- Molecular Weight:
- 55466.87 Da
- General Function:
- Levansucrase activity
- Gene Name:
- sacB
- Uniprot ID:
- P05655
- Molecular Weight:
- 52970.73 Da
- Specific Function:
- Beta-lactamase activity
- Gene Name:
- blaCTX-M-27
- Uniprot ID:
- Q840M4
- Molecular Weight:
- 30921.06 Da
- General Function:
- Udp-glucose 6-dehydrogenase activity
- Specific Function:
- Catalyzes the oxidation of guanosine diphospho-D-mannose (GDP-D-mannose) to GDP-D-mannuronic acid, a precursor for alginate polymerization. The alginate layer causes a mucoid phenotype and provides a protective barrier against host immune defenses and antibiotics.
- Gene Name:
- algD
- Uniprot ID:
- P11759
- Molecular Weight:
- 47599.155 Da
- General Function:
- Structural constituent of cytoskeleton
- Specific Function:
- Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
- Gene Name:
- ACTA1
- Uniprot ID:
- P68133
- Molecular Weight:
- 42050.67 Da
- General Function:
- Beta-lactamase activity
- Specific Function:
- This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
- Gene Name:
- ampC
- Uniprot ID:
- P00811
- Molecular Weight:
- 41555.3 Da
- General Function:
- Nitric-oxide synthase activity
- Specific Function:
- Catalyzes the production of nitric oxide.
- Gene Name:
- nos
- Uniprot ID:
- P0A094
- Molecular Weight:
- 41709.935 Da
- General Function:
- Lysozyme activity
- Specific Function:
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
- Gene Name:
- LYZ
- Uniprot ID:
- P61626
- Molecular Weight:
- 16536.885 Da
- Specific Function:
- Involved in septum formation.
- Gene Name:
- maf
- Uniprot ID:
- Q02169
- Molecular Weight:
- 21295.18 Da
- General Function:
- Taste receptor activity
- Specific Function:
- Putative taste receptor. TAS1R2/TAS1R3 recognizes diverse natural and synthetic sweeteners.
- Gene Name:
- TAS1R2
- Uniprot ID:
- Q8TE23
- Molecular Weight:
- 95182.54 Da
From T3DB