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N-[2-[[6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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 65364555-b077-4b8c-a1cc-e263c3d85d88
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name N-[2-[[6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)O)O)O)OC(C(CO)NC(=O)C)C(C(CO)O)O)COC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)O)O)O)OC(C(CO)NC(=O)C)C(C(CO)O)O)COC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)CO)O)O)O)O)O
InChI InChI=1S/C40H70N2O29/c1-10-20(50)27(57)30(60)37(63-10)70-34-29(59)24(54)17(8-46)66-39(34)69-33-25(55)18(9-62-36-19(42-13(4)48)26(56)23(53)16(7-45)65-36)67-40(35(33)71-38-31(61)28(58)21(51)11(2)64-38)68-32(22(52)15(49)6-44)14(5-43)41-12(3)47/h10-11,14-40,43-46,49-61H,5-9H2,1-4H3,(H,41,47)(H,42,48)
InChI Key SDUVRWDGNDBRRV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H70N2O29
Molecular Weight 1043.00 g/mol
Exact Mass 1042.40642420 g/mol
Topological Polar Surface Area (TPSA) 494.00 Ų
XlogP -11.10
Atomic LogP (AlogP) -12.12
H-Bond Acceptor 29
H-Bond Donor 19
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[[6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9862 98.62%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4923 49.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7345 73.45%
P-glycoprotein inhibitior + 0.6756 67.56%
P-glycoprotein substrate + 0.5863 58.63%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 0.8148 81.48%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.8581 85.81%
CYP2C9 inhibition - 0.9173 91.73%
CYP2C19 inhibition - 0.9524 95.24%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9615 96.15%
CYP2C8 inhibition - 0.5710 57.10%
CYP inhibitory promiscuity - 0.8913 89.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6354 63.54%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.8271 82.71%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7242 72.42%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6509 65.09%
skin sensitisation - 0.9095 90.95%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6270 62.70%
Acute Oral Toxicity (c) III 0.5605 56.05%
Estrogen receptor binding + 0.7736 77.36%
Androgen receptor binding + 0.5198 51.98%
Thyroid receptor binding - 0.5223 52.23%
Glucocorticoid receptor binding + 0.6281 62.81%
Aromatase binding + 0.6047 60.47%
PPAR gamma + 0.6890 68.90%
Honey bee toxicity - 0.6794 67.94%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.9073 90.73%

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 96.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.85% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.06% 99.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.83% 81.11%
CHEMBL3401 O75469 Pregnane X receptor 90.93% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.75% 98.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.85% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.11% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.58% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.56% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.04% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.89% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.79% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.42% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.38% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.02% 96.95%
CHEMBL2474 P53582 Methionine aminopeptidase 1 81.68% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 81.10% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.34% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 163022107
LOTUS LTS0024207
wikiData Q105250868