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5-Acetamido-2-[5-acetamido-4-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-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 2e6d31a5-cae1-4007-9f04-c75a5efce8ac
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Neuraminic acids and derivatives > Neuraminic acids
IUPAC Name 5-acetamido-2-[5-acetamido-4-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H74N2O32/c1-11-22(55)28(61)31(64)38(69-11)75-36-30(63)26(59)19(8-48)71-40(36)74-35-27(60)20(9-49)72-41(37(35)76-39-32(65)29(62)23(56)12(2)70-39)73-33(15(6-46)44-13(3)50)25(58)18(54)10-68-43(42(66)67)5-16(52)21(45-14(4)51)34(77-43)24(57)17(53)7-47/h11-12,15-41,46-49,52-65H,5-10H2,1-4H3,(H,44,50)(H,45,51)(H,66,67)
InChI Key KWYPDOYFDMXETI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H74N2O32
Molecular Weight 1131.00 g/mol
Exact Mass 1130.4224682 g/mol
Topological Polar Surface Area (TPSA) 552.00 Ų
XlogP -11.50
Atomic LogP (AlogP) -12.92
H-Bond Acceptor 31
H-Bond Donor 21
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Acetamido-2-[5-acetamido-4-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-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 - 0.9912 99.12%
Caco-2 - 0.8717 87.17%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5477 54.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7900 79.00%
P-glycoprotein inhibitior + 0.7298 72.98%
P-glycoprotein substrate + 0.7355 73.55%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 0.8088 80.88%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.7918 79.18%
CYP2C9 inhibition - 0.9319 93.19%
CYP2C19 inhibition - 0.9414 94.14%
CYP2D6 inhibition - 0.9323 93.23%
CYP1A2 inhibition - 0.9567 95.67%
CYP2C8 inhibition + 0.6183 61.83%
CYP inhibitory promiscuity - 0.8936 89.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6179 61.79%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.8178 81.78%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7467 74.67%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8956 89.56%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5464 54.64%
Acute Oral Toxicity (c) III 0.5892 58.92%
Estrogen receptor binding + 0.8125 81.25%
Androgen receptor binding + 0.6310 63.10%
Thyroid receptor binding + 0.5415 54.15%
Glucocorticoid receptor binding + 0.7213 72.13%
Aromatase binding + 0.5535 55.35%
PPAR gamma + 0.7842 78.42%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.7927 79.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.23% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.79% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.98% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.58% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.06% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.76% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.38% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.92% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.83% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.14% 95.50%
CHEMBL2474 P53582 Methionine aminopeptidase 1 85.12% 97.09%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.00% 97.86%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.85% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.66% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.55% 93.56%
CHEMBL4208 P20618 Proteasome component C5 81.70% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.39% 94.33%

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 163024393
LOTUS LTS0029978
wikiData Q105147213