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(2R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-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 d3755827-c428-409f-8ffa-22119f697a56
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Neuraminic acids and derivatives > Neuraminic acids
IUPAC Name (2R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES (Canonical) CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)C(C(CCCCCCCCCCC(C)C)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
InChI InChI=1S/C52H98N2O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-41(60)53-36(44(62)37(57)28-25-22-19-17-16-18-21-24-27-35(2)3)33-69-50-48(66)47(65)46(64)40(71-50)34-70-52(51(67)68)30-38(58)43(54-42(61)32-56)49(72-52)45(63)39(59)31-55/h35-40,43-50,55-59,62-66H,4-34H2,1-3H3,(H,53,60)(H,54,61)(H,67,68)/t36-,37+,38-,39+,40+,43+,44-,45+,46+,47-,48+,49+,50+,52+/m0/s1
InChI Key WBECGJUJSSIRMR-WUYZFVKXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H98N2O18
Molecular Weight 1039.30 g/mol
Exact Mass 1038.68146428 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-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 - 0.8948 89.48%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7242 72.42%
OATP2B1 inhibitior - 0.5858 58.58%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.8924 89.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6141 61.41%
P-glycoprotein inhibitior + 0.7299 72.99%
P-glycoprotein substrate + 0.7603 76.03%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.5462 54.62%
CYP2C9 inhibition - 0.9332 93.32%
CYP2C19 inhibition - 0.9181 91.81%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.9629 96.29%
CYP2C8 inhibition + 0.6354 63.54%
CYP inhibitory promiscuity - 0.9126 91.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6519 65.19%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.7793 77.93%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.7878 78.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6798 67.98%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8850 88.50%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6453 64.53%
Acute Oral Toxicity (c) III 0.6861 68.61%
Estrogen receptor binding + 0.8354 83.54%
Androgen receptor binding + 0.6233 62.33%
Thyroid receptor binding - 0.5555 55.55%
Glucocorticoid receptor binding + 0.6385 63.85%
Aromatase binding + 0.6203 62.03%
PPAR gamma + 0.7195 71.95%
Honey bee toxicity - 0.8097 80.97%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5545 55.45%
Fish aquatic toxicity + 0.7627 76.27%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.29% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.71% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.59% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.76% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.36% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.24% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.40% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.05% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 95.03% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 94.75% 98.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.93% 98.05%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.31% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 92.13% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.09% 96.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 91.80% 82.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.14% 91.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.09% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.03% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.81% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 89.73% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.35% 90.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.19% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 88.91% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.38% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.27% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.17% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.99% 89.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.77% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.47% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.17% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.67% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.61% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.56% 85.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.31% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.47% 96.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 84.39% 97.34%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.32% 98.75%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 84.02% 99.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.73% 94.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.52% 80.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.14% 97.14%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.42% 97.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.27% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.02% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 81.18% 91.19%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.11% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.91% 94.08%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.41% 92.32%

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 100993967
LOTUS LTS0007375
wikiData Q104665485