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6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b8cfbfec-27a5-4aef-bc3c-41cd9263c8b4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(OC(C(C5O)O)OCC6C(C(C(C(O6)O)O)O)O)CO)CO)O)O)O)O)O
SMILES (Isomeric) C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(OC(C(C5O)O)OCC6C(C(C(C(O6)O)O)O)O)CO)CO)O)O)O)O)O
InChI InChI=1S/C36H60O32/c37-1-6-11(41)16(46)21(51)33(60-6)65-26-14(44)8(3-39)62-36(64-25-9(4-40)63-32(23(53)18(25)48)58-5-10-13(43)15(45)20(50)31(57)59-10)29(26)68-35-24(54)19(49)27(28(67-35)30(55)56)66-34-22(52)17(47)12(42)7(2-38)61-34/h6-29,31-54,57H,1-5H2,(H,55,56)
InChI Key ODLPTSAMUCYJMF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O32
Molecular Weight 1004.80 g/mol
Exact Mass 1004.3067697 g/mol
Topological Polar Surface Area (TPSA) 523.00 Ų
XlogP -12.00
Atomic LogP (AlogP) -14.01
H-Bond Acceptor 31
H-Bond Donor 20
Rotatable Bonds 16

Synonyms

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6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
beta-D-Galactopyranose, O-beta-D-galactopyranosyl-(1-3)-O-(O-beta-D-glucopyranosyl-(1-4)-alpha-D-glucopyranuronosyl-(1-2))-O-beta-D-galactopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-
DTXSID10928362
Hexopyranosyl-(1->3)-[hexopyranosyl-(1->4)hexopyranuronosyl-(1->2)]hexopyranosyl-(1->4)hexopyranosyl-(1->6)hexopyranose

2D Structure

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2D Structure of 6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9451 94.51%
Caco-2 - 0.8808 88.08%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7647 76.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8850 88.50%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4795 47.95%
P-glycoprotein inhibitior + 0.6283 62.83%
P-glycoprotein substrate - 0.9167 91.67%
CYP3A4 substrate + 0.5718 57.18%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9569 95.69%
CYP2C9 inhibition - 0.9464 94.64%
CYP2C19 inhibition - 0.9418 94.18%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.9680 96.80%
CYP2C8 inhibition - 0.6904 69.04%
CYP inhibitory promiscuity - 0.9098 90.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7125 71.25%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.8918 89.18%
Skin corrosion - 0.9694 96.94%
Ames mutagenesis - 0.8154 81.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8132 81.32%
Micronuclear - 0.7541 75.41%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9416 94.16%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.7860 78.60%
Acute Oral Toxicity (c) IV 0.5991 59.91%
Estrogen receptor binding + 0.7418 74.18%
Androgen receptor binding + 0.6156 61.56%
Thyroid receptor binding - 0.5560 55.60%
Glucocorticoid receptor binding - 0.6777 67.77%
Aromatase binding + 0.5188 51.88%
PPAR gamma + 0.6063 60.63%
Honey bee toxicity - 0.6482 64.82%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6655 66.55%
Fish aquatic toxicity - 0.8332 83.32%

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 90.96% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.61% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.00% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.88% 99.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.40% 83.57%
CHEMBL5255 O00206 Toll-like receptor 4 84.72% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.54% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.01% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.52% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 3083199
LOTUS LTS0077232
wikiData Q82903143