IMPPAT Phytochemical information: 
Sucrose
Sucrose
Summary

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
DeepSMILES: OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCO2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCO2)OC1
Scaffold Graph level: C1CCC(CC2CCCC2)CC1
Functional groups: CO; C[C@](C)(OC)O[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Saccharides
NP Classifier Class: Disaccharides
Synonymous chemical names:
saccharose, sucrose, sugar
External chemical identifiers:
CID:5988; ChEMBL:CHEMBL253582; ChEBI:17992; ZINC:ZINC000004217475; FDASRS:C151H8M554; SureChEMBL:SCHEMBL1005; MolPort-003-926-939
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sucrose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 342.3
Log P RDKit -5.4
Topological polar surface area (Å2) RDKit 189.53
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.75
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 1
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Sucrose
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2379
Sucrose
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -11.02
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Sucrose
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000011653CD4851
ENSP00000216038RTCB722
ENSP00000218516GLA900
ENSP00000219700HMOX2718
ENSP00000224784ACTA2712
ENSP00000231751LTF772
ENSP00000241052CAT831
ENSP00000246166FNTB829
ENSP00000252945CYP2E1816
ENSP00000258774HUS1800
ENSP00000261267LYZ840
ENSP00000262888KCNN4800
ENSP00000264382SI995
ENSP00000264932SDHA728
ENSP00000265748ANLN842
ENSP00000268379UQCRC2770
ENSP00000268483TXNL4B800
ENSP00000272190REN822
ENSP00000273430AGTR1817
ENSP00000278742ST14800
ENSP00000280700NGLY1755
ENSP00000285900GRIA1865
ENSP00000287022UQCRB752
ENSP00000289429CD1A822
ENSP00000290378ACTC1795
ENSP00000297494NOS3939
ENSP00000300061SCNN1G786
ENSP00000303423FNTA800
ENSP00000305372ADRB2800
ENSP00000305692GAA911
ENSP00000306245FOS912
ENSP00000306397UQCRFS1755
ENSP00000306627SLC9C1837
ENSP00000307786CYCS800
ENSP00000311360RAD9A800
ENSP00000315212RNF4800
ENSP00000316854ATOX1815
ENSP00000316909SLC17A8839
ENSP00000317159CYC1782
ENSP00000319501UGDH713
ENSP00000321348DIAPH2705
ENSP00000324648CYP2B6830
ENSP00000326227GANC916
ENSP00000332225PMCH786
ENSP00000340879RAD1800
ENSP00000344411TAS1R3961
ENSP00000349577PRODH816
ENSP00000350708RAD23B704
ENSP00000353720CES1800
ENSP00000354554MT-CYB792
ENSP00000355645ACTA1743
ENSP00000363092PRKG1859
ENSP00000364520TAS1R2959
ENSP00000366641SLC2A5847
ENSP00000367934UQCRQ752
ENSP00000370718ASMTL714
ENSP00000379839GNE724
ENSP00000381565DIAPH1795
ENSP00000383178DIAPH3705
ENSP00000385834TF838
ENSP00000402914800
ENSP00000403946MBTD1773
ENSP00000447149NR1H4800
ENSP00000447378MGAM938
ENSP00000467024RAD23A704
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.