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[2-[6-[6-[3,4-Dihydroxy-2-(2-hydroxydocosanoylamino)-16-methyloctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

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 774fed92-6f13-463c-a812-5ef28338edbf
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name [2-[6-[6-[3,4-dihydroxy-2-(2-hydroxydocosanoylamino)-16-methyloctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OS(=O)(=O)O)O)O)O)O)O)C(C(CCCCCCCCCCCC(C)CC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OS(=O)(=O)O)O)O)O)O)O)C(C(CCCCCCCCCCCC(C)CC)O)O)O
InChI InChI=1S/C59H113NO23S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-42(65)56(73)60-40(46(66)41(64)33-30-27-24-22-19-20-23-26-29-32-39(3)5-2)38-77-57-50(70)48(68)53(44(36-62)79-57)81-58-51(71)49(69)54(45(37-63)80-58)82-59-52(72)55(83-84(74,75)76)47(67)43(35-61)78-59/h39-55,57-59,61-72H,4-38H2,1-3H3,(H,60,73)(H,74,75,76)
InChI Key DWRADBKHRGYZKR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H113NO23S
Molecular Weight 1236.60 g/mol
Exact Mass 1235.74241003 g/mol
Topological Polar Surface Area (TPSA) 399.00 Ų
XlogP 8.70
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 48

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[6-[6-[3,4-Dihydroxy-2-(2-hydroxydocosanoylamino)-16-methyloctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7321 73.21%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5137 51.37%
OATP2B1 inhibitior - 0.7245 72.45%
OATP1B1 inhibitior + 0.8585 85.85%
OATP1B3 inhibitior + 0.9100 91.00%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8771 87.71%
P-glycoprotein inhibitior + 0.7304 73.04%
P-glycoprotein substrate + 0.6522 65.22%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.6401 64.01%
CYP2C9 inhibition - 0.7856 78.56%
CYP2C19 inhibition - 0.7495 74.95%
CYP2D6 inhibition - 0.8774 87.74%
CYP1A2 inhibition - 0.8042 80.42%
CYP2C8 inhibition + 0.4917 49.17%
CYP inhibitory promiscuity - 0.9133 91.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.5922 59.22%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7696 76.96%
Skin corrosion - 0.9122 91.22%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7441 74.41%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6484 64.84%
skin sensitisation - 0.8335 83.35%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7089 70.89%
Acute Oral Toxicity (c) III 0.6032 60.32%
Estrogen receptor binding + 0.8305 83.05%
Androgen receptor binding + 0.6921 69.21%
Thyroid receptor binding - 0.5549 55.49%
Glucocorticoid receptor binding + 0.6086 60.86%
Aromatase binding + 0.6147 61.47%
PPAR gamma + 0.7332 73.32%
Honey bee toxicity - 0.7712 77.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5365 53.65%
Fish aquatic toxicity + 0.8825 88.25%

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
CHEMBL2581 P07339 Cathepsin D 99.07% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.90% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 98.17% 92.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.19% 96.38%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.10% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.04% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.66% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.13% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 93.76% 92.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.67% 94.66%
CHEMBL3401 O75469 Pregnane X receptor 92.89% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.06% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.85% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.28% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.25% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.24% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.98% 96.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.83% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.94% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.56% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.50% 92.88%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.21% 90.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.65% 95.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.58% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.47% 98.75%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.86% 92.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.86% 82.50%
CHEMBL2514 O95665 Neurotensin receptor 2 83.93% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.79% 96.90%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.20% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.04% 95.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.97% 92.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.18% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.92% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.82% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 81.78% 91.19%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.44% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.30% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.22% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 81.02% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.30% 90.71%

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 73836416
LOTUS LTS0036148
wikiData Q104990707