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[3-Hydroxy-2-(2-hydroxyhexadecanoylamino)octadeca-4,8-dienyl] 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 26cd06b7-1cd9-4c2f-8986-6d8ae63e8496
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadeca-4,8-dienyl] hydrogen sulfate
SMILES (Canonical) CCCCCCCCCCCCCCC(C(=O)NC(COS(=O)(=O)O)C(C=CCCC=CCCCCCCCCC)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCC(C(=O)NC(COS(=O)(=O)O)C(C=CCCC=CCCCCCCCCC)O)O
InChI InChI=1S/C34H65NO7S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(36)31(30-42-43(39,40)41)35-34(38)33(37)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,31-33,36-37H,3-18,21-25,27,29-30H2,1-2H3,(H,35,38)(H,39,40,41)
InChI Key YQEWKKBBYOQJMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H65NO7S
Molecular Weight 631.90 g/mol
Exact Mass 631.44817459 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 10.80
Atomic LogP (AlogP) 8.14
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-2-(2-hydroxyhexadecanoylamino)octadeca-4,8-dienyl] 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 + 0.6198 61.98%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6090 60.90%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8775 87.75%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7303 73.03%
P-glycoprotein inhibitior + 0.6238 62.38%
P-glycoprotein substrate - 0.5902 59.02%
CYP3A4 substrate + 0.6000 60.00%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.9009 90.09%
CYP2C9 inhibition - 0.7833 78.33%
CYP2C19 inhibition - 0.7148 71.48%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.7529 75.29%
CYP2C8 inhibition - 0.7742 77.42%
CYP inhibitory promiscuity - 0.8901 89.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5896 58.96%
Carcinogenicity (trinary) Non-required 0.6417 64.17%
Eye corrosion - 0.9563 95.63%
Eye irritation - 0.8846 88.46%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.8877 88.77%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8044 80.44%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.7698 76.98%
skin sensitisation - 0.7840 78.40%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5146 51.46%
Acute Oral Toxicity (c) III 0.5966 59.66%
Estrogen receptor binding + 0.7293 72.93%
Androgen receptor binding - 0.6188 61.88%
Thyroid receptor binding - 0.6396 63.96%
Glucocorticoid receptor binding - 0.4909 49.09%
Aromatase binding - 0.5591 55.91%
PPAR gamma + 0.5569 55.69%
Honey bee toxicity - 0.8973 89.73%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6791 67.91%
Fish aquatic toxicity + 0.9497 94.97%

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 99.06% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.07% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.31% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.21% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.83% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.21% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.70% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.72% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.67% 91.81%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.14% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.14% 97.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.66% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.94% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.33% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.55% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.04% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.65% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.85% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 87.60% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.45% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.74% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.64% 82.50%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 85.27% 94.05%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.11% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.84% 94.45%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.51% 96.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.91% 91.24%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.83% 96.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.72% 92.68%
CHEMBL5255 O00206 Toll-like receptor 4 83.19% 92.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 83.06% 95.52%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.41% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.36% 96.90%
CHEMBL1781 P11387 DNA topoisomerase I 81.13% 97.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.44% 86.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.13% 96.47%

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 73836387
LOTUS LTS0041520
wikiData Q105352206