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[(2R,3R,4S)-2-(hexadecanoylamino)-1,3-dihydroxyoctadecan-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 0cda5f65-dfaa-4be7-962b-2a871faa73e9
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
IUPAC Name [(2R,3R,4S)-2-(hexadecanoylamino)-1,3-dihydroxyoctadecan-4-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H69NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31(30-36)34(38)32(42-43(39,40)41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36,38H,3-30H2,1-2H3,(H,35,37)(H,39,40,41)/t31-,32+,34-/m1/s1
InChI Key UYRNDQODBVPJMD-HWIYEDSRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H69NO7S
Molecular Weight 636.00 g/mol
Exact Mass 635.47947471 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 11.80
Atomic LogP (AlogP) 8.58
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S)-2-(hexadecanoylamino)-1,3-dihydroxyoctadecan-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 - 0.5795 57.95%
Caco-2 - 0.8455 84.55%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior - 0.5633 56.33%
OATP1B1 inhibitior + 0.9339 93.39%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6086 60.86%
P-glycoprotein inhibitior + 0.5915 59.15%
P-glycoprotein substrate - 0.5975 59.75%
CYP3A4 substrate + 0.5555 55.55%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8385 83.85%
CYP3A4 inhibition - 0.9185 91.85%
CYP2C9 inhibition - 0.7913 79.13%
CYP2C19 inhibition - 0.7329 73.29%
CYP2D6 inhibition - 0.8743 87.43%
CYP1A2 inhibition - 0.7680 76.80%
CYP2C8 inhibition - 0.8994 89.94%
CYP inhibitory promiscuity - 0.9148 91.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.6587 65.87%
Eye corrosion - 0.9601 96.01%
Eye irritation - 0.8511 85.11%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9031 90.31%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5280 52.80%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5769 57.69%
skin sensitisation - 0.7994 79.94%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5715 57.15%
Acute Oral Toxicity (c) III 0.5962 59.62%
Estrogen receptor binding + 0.6973 69.73%
Androgen receptor binding - 0.6555 65.55%
Thyroid receptor binding - 0.6480 64.80%
Glucocorticoid receptor binding - 0.5533 55.33%
Aromatase binding - 0.5580 55.80%
PPAR gamma + 0.5662 56.62%
Honey bee toxicity - 0.9337 93.37%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6329 63.29%
Fish aquatic toxicity + 0.8162 81.62%

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 99.55% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.68% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.38% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 97.16% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.95% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.97% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.24% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.11% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.29% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.41% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.75% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.49% 94.66%
CHEMBL299 P17252 Protein kinase C alpha 88.47% 98.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.61% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.79% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.71% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.54% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 86.30% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.82% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.78% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.72% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.08% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.81% 97.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.21% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.54% 96.47%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.22% 92.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.66% 100.00%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 81.01% 94.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.90% 96.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.90% 82.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.82% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.36% 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 102349594
LOTUS LTS0139544
wikiData Q105281876