Sucrose

Details

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Internal ID dd55e1ab-d143-422f-9526-935dc1a9f7b1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
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
SMILES (Canonical) C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
SMILES (Isomeric) C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)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
InChI Key CZMRCDWAGMRECN-UGDNZRGBSA-N
Popularity 200,570 references in papers

Physical and Chemical Properties

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Molecular Formula C12H22O11
Molecular Weight 342.30 g/mol
Exact Mass 342.11621151 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -5.40
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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57-50-1
saccharose
sugar
Table sugar
Cane sugar
White sugar
D-Sucrose
Saccharum
Rohrzucker
Microse
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sucrose

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9717 97.17%
Caco-2 - 0.9401 94.01%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7807 78.07%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9283 92.83%
OATP1B3 inhibitior + 0.9577 95.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9660 96.60%
P-glycoprotein inhibitior - 0.9248 92.48%
P-glycoprotein substrate - 0.9754 97.54%
CYP3A4 substrate - 0.5395 53.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.9716 97.16%
CYP2C9 inhibition - 0.9377 93.77%
CYP2C19 inhibition - 0.8821 88.21%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.9425 94.25%
CYP2C8 inhibition - 0.8776 87.76%
CYP inhibitory promiscuity - 0.9258 92.58%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6557 65.57%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9769 97.69%
Skin irritation - 0.8900 89.00%
Skin corrosion - 0.9707 97.07%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5839 58.39%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.9436 94.36%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6294 62.94%
Acute Oral Toxicity (c) IV 0.6148 61.48%
Estrogen receptor binding - 0.8380 83.80%
Androgen receptor binding - 0.6333 63.33%
Thyroid receptor binding + 0.6016 60.16%
Glucocorticoid receptor binding - 0.8495 84.95%
Aromatase binding + 0.7186 71.86%
PPAR gamma + 0.5919 59.19%
Honey bee toxicity - 0.6870 68.70%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7350 73.50%
Fish aquatic toxicity - 0.8502 85.02%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.21% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.77% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 84.74% 95.93%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 84.03% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 83.62% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.24% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.26% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.19% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.68% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Acacia mearnsii
Aconitum japonicum
Actaea dahurica
Actinidia arguta
Adesmia boronioides
Afrocarpus gracilior
Agathis macrophylla
Agave americana
Agave xylonacantha
Albizia altissima
Allium cepa
Allium sativum
Allium stipitatum
Allium suworowi
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Alstonia longifolia
Alstonia muelleriana
Amaranthus cruentus
Amsonia grandiflora
Ananas comosus
Angelica keiskei
Angelica sinensis
Angiopteris evecta
Annona squamosa
Anoectochilus formosanus
Anthemis cretica
Antiphiona pinnatisecta
Arabidopsis thaliana
Arachniodes carvifolia
Arachniodes standishii
Arbutus unedo
Aristolochia arcuata
Aristolochia baetica
Artemisia alba subsp. alba
Artemisia argentea
Artocarpus altilis
Asphodeline damascena
Astragalus arequipensis
Astragalus mongholicus
Astragalus pterocephalus
Aucklandia costus
Berberis repens
Boerhavia diffusa
Boscia salicifolia
Brodiaea californica
Broussonetia kazinoki
Broussonetia papyrifera
Buddleja cordata
Buddleja yunnanensis
Bunium pachypodum
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium
Cajanus cajan
Calophyllum inophyllum
Cannabis sativa
Caragana microphylla
Castela tortuosa
Catalpa bignonioides
Catharanthus roseus
Centaurea pseudoscabiosa
Centaurea solstitialis
Cephalanthus occidentalis
Cephalaria nachiczevanica
Ceratonia siliqua
Chrysanthemum indicum
Cirsium arvense
Clerodendrum mandarinorum
Codonopsis pilosula
Codonopsis pilosula subsp. tangshen
Coffea arabica
Colchicum schimperi
Conioselinum anthriscoides
Conioselinum smithii
Conioselinum tenuissimum
Cordia trichotoma
Coreopsis nodosa
Coriandrum sativum
Cosmos diversifolius
Cremastra appendiculata
Crescentia alata
Croton megalocarpus
Croton ruizianus
Cryptocarya oblata
Cucurbita foetidissima
Curculigo orchioides
Curcuma caesia
Cyanthillium cinereum
Cyathula tomentosa
Cyperus esculentus
Cyperus papyrus
Dacrydium cupressinum
Dalbergia melanoxylon
Daphne oleoides
Dendrobium chrysanthum
Dendrobium chrysotoxum
Dendrobium fimbriatum
Dendrobium loddigesii
Dendrobium moniliforme
Dendrobium nobile
Detarium microcarpum
Digitalis lanata
Dimorphotheca tragus
Diospyros kaki
Dipsacus inermis
Dorstenia brasiliensis
Echinostephia aculeata
Echium italicum
Eleutherococcus senticosus
Elliottia paniculata
Epimedium wushanense
Erythrina pallida
Eschweilera coriacea
Eucalyptus kitsoniana
Eucalyptus radiata subsp. radiata
Eucommia ulmoides
Euphorbia antiquorum
Euphorbia ebracteolata
Euphorbia kansui
Euphorbia lagascae
Exochorda racemosa subsp. giraldii
Fagopyrum esculentum
Fagus grandifolia
Ferulopsis hystrix
Foeniculum vulgare
Fragaria × ananassa
Gastrodia elata
Genista corsica
Geranium pratense
Geum rivale
Glycine max
Glycine tomentella
Glycyrrhiza glabra
Gossypium hirsutum
Gymnosporia senegalensis
Gynochthodes officinalis
Hansenia forbesii
Hansenia weberbaueriana
Haplophyllum ramosissimum
Hedysarum sikkimense
Helianthus annuus
Hemionitis lemmonii
Heteropolygonatum alte-lobatum
Himantoglossum hircinum
Hypericum perforatum
Ichthyothere latifolia
Ilex paraguariensis
Inga velutina
Iris nigricans
Juncus effusus
Juncus maritimus
Kopsia arborea
Lactuca serriola
Lagochilus leiacanthus
Lamium amplexicaule
Lancea tibetica
Lemna aequinoctialis
Lepidium virginicum
Lepidophorum repandum
Levisticum officinale
Ligularia nanchuanica
Ligusticum lucidum
Ligusticum porteri
Ligustrum lucidum
Lilium japonicum
Linum usitatissimum
Lonicera confusa
Lonicera hypoglauca
Lonicera macrantha
Lycopodium japonicum
Maackia tashiroi
Maclura pomifera
Mammea americana
Marsdenia tomentosa
Mentha arvensis
Microcos paniculata
Mitragyna inermis
Momordica cochinchinensis
Monoon cupulare
Morus alba
Morus indica
Myristica malabarica
Myrothamnus flabellifolia
Neopicrorhiza scrophulariiflora
Neorautanenia ficifolia
Nicotiana tabacum
Nicotiana undulata
Nigella sativa
Ocimum africanum
Odontites vernus
Olea europaea
Onobrychis viciifolia
Onychium japonicum
Onychium lucidum
Opuntia ficus-indica
Othonna dentata
Oxytropis muricata
Paeonia anomala subsp. veitchii
Paeonia peregrina
Paeonia suffruticosa
Panax ginseng
Panax quinquefolius
Paris dunniana
Paris fargesii
Passiflora foetida
Passiflora incarnata
Passiflora oerstedii
Pavonia alba
Perilla frutescens
Perriera orientalis
Phaseolus vulgaris
Phelline lucida
Phlomoides rotata
Phoenix dactylifera
Phragmites australis
Phyllanthus sellowianus
Phyllostachys edulis
Physcomitrella patens
Phytelephas aequatorialis
Piptostigma fugax
Plagiomnium cuspidatum
Plantago asiatica
Platycodon grandiflorus
Plectranthus lanuginosus
Pleione bulbocodioides
Pleione yunnanensis
Plinia cauliflora
Podophyllum hexandrum
Pogostemon cablin
Polygala fruticosa
Polygala japonica
Polygonatum sewerzowi
Polytrichum commune
Populus tremula
Populus tremuloides
Populus yunnanensis
Prunus armeniaca
Prunus avium
Prunus domestica
Prunus persica
Prunus spinosa
Pseudofumaria lutea
Pseudostellaria heterophylla
Psidium guajava
Pteris cretica subsp. cretica
Pyrrosia lingua
Quercus castaneifolia
Raphanus raphanistrum subsp. sativus
Rehmannia glutinosa
Rhodanthe maryonii
Rhodiola kirilowii
Rhodobryum ontariense
Rhododendron campylocarpum
Rhododendron mucronatum
Rhus chinensis
Robinsonecio gerberifolius
Roldana angulifolia
Roldana lobata
Rosa transmorrisonensis
Rosulabryum capillare
Rubia argyi
Sabal palmetto
Saccharum officinarum
Sagina japonica
Salacia reticulata
Salsola collina
Salvia miltiorrhiza
Salvia officinalis subsp. oxyodon
Scabiosa comosa
Scapania aequiloba
Scaphium affine
Scrophularia nodosa
Scrophularia oblongifolia
Scutellaria schachristanica
Senecio paludaffinis
Senecio scandens
Senna alexandrina
Senna siamea
Seriphidium cinum
Seseli foliosum
Silene conoidea
Simmondsia chinensis
Smallanthus maculatus
Solanum chenopodioides
Solanum dulcamara
Solanum lycopersicum
Sophora flavescens
Sophora tonkinensis
Spartium junceum
Stellaria dichotoma
Strychnos erichsonii
Strychnos tricalysioides
Suaeda aegyptiaca
Swertia pseudochinensis
Tadehagi triquetrum
Tamarix aphylla
Taraxacum coreanum
Taraxacum mongolicum
Taraxacum officinale
Taraxacum platycarpum
Taraxacum sinicum
Taxus baccata
Tecoma stans
Tephrosia crassifolia
Tetrapleura tetraptera
Teucrium polium
Thalictrum aquilegiifolium
Thalictrum podocarpum
Thelypteris esquirolii
Theobroma cacao
Tillandsia usneoides
Toddalia asiatica
Torilis japonica
Tragopogon pratensis
Tribulus cistoides
Trichodesma incanum
Trigonella foenum-graecum
Trigonella grandiflora
Tripolium pannonicum
Tulipa turkestanica
Turnera diffusa
Tussilago farfara
Tylosema esculentum
Urochloa eminii
Uvaria calamistrata
Vachellia farnesiana var. farnesiana
Vachellia lasiopetala
Vicia faba
Vigna unguiculata
Vitex doniana
Withania somnifera
Woodfordia fruticosa
Wurfbainia villosa
Xanthorrhoea resinosa
Xylocarpus granatum
Zanthoxylum martinicense
Zanthoxylum rigidum
Ziziphus jujuba
Ziziphus spina-christi

Cross-Links

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PubChem 5988
NPASS NPC130683
LOTUS LTS0272557
wikiData Q4027534