Gal(a1-6)Gal(a1-6)b-Glc

Details

• Internal ID: 9b05169e-191b-41e7-8fd5-361c0e05a869
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1
• InChI Key: FBJQEBRMDXPWNX-YOFXRGKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₁₆
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.16903493 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -6.90
• Atomic LogP (AlogP): -7.57
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 7

Synonyms

• CHEBI:155215
• D-Gal-alpha(1->6)-D-Gal-alpha(1->6)-D-glucose
• alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glc
• 6-O-(alpha-D-galactopyranosyl)-6-O-(alpha-D-galactopyranosyl)-D-glucopyranose
• WURCS=2.0/2,3,2/[a2122h-1b_1-5][a2112h-1a_1-5]/1-2-2/a6-b1_b6-c1
• (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• alpha-D-galacto-hexopyranosyl-(1->6)-alpha-D-galacto-hexopyranosyl-(1->6)-beta-D-gluco-hexopyranose

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.9124	91.24%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8692	86.92%
P-glycoprotein inhibitior	-	0.7856	78.56%
P-glycoprotein substrate	-	0.9853	98.53%
CYP3A4 substrate	-	0.5828	58.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9233	92.33%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9149	91.49%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.8654	86.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6974	69.74%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4767	47.67%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	-	0.6154	61.54%
Androgen receptor binding	-	0.6596	65.96%
Thyroid receptor binding	+	0.5630	56.30%
Glucocorticoid receptor binding	-	0.6645	66.45%
Aromatase binding	+	0.7654	76.54%
PPAR gamma	+	0.5933	59.33%
Honey bee toxicity	-	0.7846	78.46%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8800	88.00%

Targets

Proven Targets:

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	92.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.70%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.80%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.25%	83.57%
CHEMBL3589	P55263	Adenosine kinase	82.50%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.03%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.62%	96.61%

Plants that contains it

• Rehmannia glutinosa

Cross-Links

• PubChem: 24861831
• NPASS: NPC104564