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Hexf(?1-2)Hex(?1-3)[Hex(?1-6)]Hex(?1-6)[Hex(?1-3)]Hex(?1-4)HexNAc(?1-4)HexNAc

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 300b867b-05a4-4bf5-8da5-e7278ad87a70
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name N-[5-[3-acetamido-5-[6-[[4-[3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H88N2O41/c1-11(61)53-21-28(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)29(70)41(18(8-60)87-46)92-51-38(79)43(93-49-35(76)31(72)24(65)15(5-57)85-49)27(68)20(89-51)10-82-48-37(78)42(26(67)19(88-48)9-81-47-34(75)30(71)23(64)14(4-56)84-47)94-52-44(32(73)25(66)16(6-58)86-52)95-50-36(77)33(74)39(90-50)13(63)3-55/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)
InChI Key WIIKQRDUCFEZLX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88N2O41
Molecular Weight 1397.20 g/mol
Exact Mass 1396.4862502 g/mol
Topological Polar Surface Area (TPSA) 682.00 Ų
XlogP -16.00
Atomic LogP (AlogP) -18.16
H-Bond Acceptor 41
H-Bond Donor 26
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hexf(?1-2)Hex(?1-3)[Hex(?1-6)]Hex(?1-6)[Hex(?1-3)]Hex(?1-4)HexNAc(?1-4)HexNAc

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9811 98.11%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5966 59.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7576 75.76%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8801 88.01%
P-glycoprotein inhibitior + 0.7347 73.47%
P-glycoprotein substrate - 0.5608 56.08%
CYP3A4 substrate + 0.6740 67.40%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.8603 86.03%
CYP2C9 inhibition - 0.9269 92.69%
CYP2C19 inhibition - 0.9222 92.22%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.9521 95.21%
CYP2C8 inhibition - 0.6022 60.22%
CYP inhibitory promiscuity - 0.8145 81.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6757 67.57%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.8249 82.49%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8025 80.25%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.7325 73.25%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4653 46.53%
Acute Oral Toxicity (c) III 0.5406 54.06%
Estrogen receptor binding + 0.8238 82.38%
Androgen receptor binding + 0.6266 62.66%
Thyroid receptor binding + 0.5785 57.85%
Glucocorticoid receptor binding + 0.7037 70.37%
Aromatase binding + 0.5529 55.29%
PPAR gamma + 0.7975 79.75%
Honey bee toxicity - 0.6188 61.88%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.8666 86.66%

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 96.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.50% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.17% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.68% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.36% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 89.30% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.02% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.05% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.52% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.52% 95.58%
CHEMBL5255 O00206 Toll-like receptor 4 86.39% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.60% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.32% 82.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.11% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.99% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.88% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.68% 92.29%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.41% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.36% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.11% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.72% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.35% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.19% 96.90%

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 78053022
LOTUS LTS0183768
wikiData Q105306263