(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

Details

• Internal ID: acd43e83-ed3d-4ccd-bf49-b18e4b93c4b1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES (Canonical): C(C(C(C(C(C=O)O)O)O)O)O
• SMILES (Isomeric): C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1
• InChI Key: GZCGUPFRVQAUEE-KCDKBNATSA-N
• Popularity: 57,500 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₆
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.06338810 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -3.38
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• aldehydo-D-galactose
• dl-Galactose
• 26566-61-0
• Galactose [USAN]
• aldehydo-D-galacto-hexose
• X2RN3Q8DNE
• DTXSID0023088
• AI3-09083
• Galactose, D-
• D-Galaktose
• D-?Galactose
• Galactose,(S)
• GALACTOSE [INCI]
• GALACTOSE [VANDF]
• D-GALACTOSE [MI]
• GALACTOSE [WHO-DD]
• SCHEMBL18313
• D-galactose (open ring form)
• CHEBI:17118
• D-(+)-Galactose, >=98%
• D-(+)-Galactose, >=99%
• GZCGUPFRVQAUEE-KCDKBNATSA-N
• HY-N0210
• Tox21_111672
• MFCD00151230
• AKOS015924582
• AM83961
• CS-6382
• DB11735
• CAS-59-23-4
• D-(+)-Galactose, puriss., 98.0%
• BP-21016
• C01582
• EN300-103359
• D-(+)-Galactose, for microbiology, >=99.0%
• A832219
• D-(+)-Galactose, Vetec(TM) reagent grade, >=98%
• Q27102217
• DD3EA070-54A6-4EA7-B99B-A6E975FDD204
• Galactose, European Pharmacopoeia (EP) Reference Standard
• D-(+)-Galactose, BioUltra, >=99.5% (sum of enantiomers, HPLC)
• D-(+)-Galactose, meets analytical specification of Ph.??Eur., BP
• D-(+)-Galactose, BioXtra, pH 5.0-7.0 (20 C, 1 M in H2O), >=99%
• Galactose, Pharmaceutical Secondary Standard; Certified Reference Material
• D-(+)-Galactose, powder, anhydrous, BioReagent, suitable for cell culture, suitable for insect cell culture

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4790	47.90%
Caco-2	-	0.9561	95.61%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6838	68.38%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9601	96.01%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9784	97.84%
P-glycoprotein inhibitior	-	0.9782	97.82%
P-glycoprotein substrate	-	0.9699	96.99%
CYP3A4 substrate	-	0.7223	72.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.9411	94.11%
CYP2C19 inhibition	-	0.9420	94.20%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.8505	85.05%
CYP2C8 inhibition	-	0.9923	99.23%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7860	78.60%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9789	97.89%
Skin irritation	-	0.7107	71.07%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6918	69.18%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.9302	93.02%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5362	53.62%
Acute Oral Toxicity (c)	IV	0.6209	62.09%
Estrogen receptor binding	-	0.8640	86.40%
Androgen receptor binding	-	0.8579	85.79%
Thyroid receptor binding	-	0.6879	68.79%
Glucocorticoid receptor binding	-	0.5054	50.54%
Aromatase binding	-	0.8589	85.89%
PPAR gamma	-	0.9009	90.09%
Honey bee toxicity	-	0.9679	96.79%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9900	99.00%
Fish aquatic toxicity	-	0.9544	95.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.90%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.71%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.49%	98.75%

Plants that contains it

• Aerva lanata
• Afraegle paniculata
• Allium chinense
• Allium obliquum
• Althaea officinalis
• Aniba rosodora
• Aronia melanocarpa
• Asparagus officinalis
• Bryonia alba
• Cajanus cajan
• Calypogeia integristipula
• Cannabis sativa
• Cirsium brevistylum
• Codonopsis pilosula
• Cuphea appendiculata
• Daucus carota
• Dictamnus albus
• Erigeron bonariensis
• Gentiana dahurica
• Gymnanthemum amygdalinum
• Helianthus annuus
• Himatanthus sucuuba
• Hylodesmum podocarpum subsp. oxyphyllum
• Inga spectabilis
• Isodon gesneroides
• Juncus effusus
• Justicia adhatoda
• Larix laricina
• Levisticum officinale
• Lilium pumilum
• Medicago lupulina
• Nama johnstonii
• Olea europaea
• Oligomeris linifolia
• Paeonia peregrina
• Passiflora foetida
• Passiflora oerstedii
• Phaseolus vulgaris
• Poa huecu
• Polygonatum sewerzowi
• Putterlickia verrucosa
• Saccharum officinarum
• Senna alexandrina
• Sophora davidii
• Tamarix aphylla
• Telekia speciosa
• Thymus transcaucasicus
• Vachellia tortuosa
• Vigna subterranea
• Virola sebifera

Cross-Links

• PubChem: 3037556
• NPASS: NPC275932
• LOTUS: LTS0128031
• wikiData: Q27102217