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[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-17-methyloctadec-4-enyl] 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 9c0cc263-3e95-4c5a-9cc6-41726d60fb87
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-17-methyloctadec-4-enyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H67NO7S/c1-29(2)24-20-16-12-8-6-5-7-9-14-18-22-26-32(36)31(28-42-43(39,40)41)35-34(38)33(37)27-23-19-15-11-10-13-17-21-25-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32+,33+/m0/s1
InChI Key RNZAVYLVSMBVIV-MUPZXDJASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H67NO7S
Molecular Weight 634.00 g/mol
Exact Mass 633.46382465 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 11.20
Atomic LogP (AlogP) 8.07
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-17-methyloctadec-4-enyl] 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 + 0.5781 57.81%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6327 63.27%
OATP2B1 inhibitior - 0.5609 56.09%
OATP1B1 inhibitior + 0.9142 91.42%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7226 72.26%
P-glycoprotein inhibitior + 0.6456 64.56%
P-glycoprotein substrate - 0.5843 58.43%
CYP3A4 substrate + 0.5920 59.20%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8453 84.53%
CYP3A4 inhibition - 0.8220 82.20%
CYP2C9 inhibition - 0.7826 78.26%
CYP2C19 inhibition - 0.7278 72.78%
CYP2D6 inhibition - 0.8835 88.35%
CYP1A2 inhibition - 0.7714 77.14%
CYP2C8 inhibition - 0.8767 87.67%
CYP inhibitory promiscuity - 0.8982 89.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.5896 58.96%
Carcinogenicity (trinary) Non-required 0.6389 63.89%
Eye corrosion - 0.9564 95.64%
Eye irritation - 0.8780 87.80%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.8981 89.81%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7022 70.22%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.7474 74.74%
skin sensitisation - 0.7983 79.83%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.7053 70.53%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5795 57.95%
Acute Oral Toxicity (c) III 0.5774 57.74%
Estrogen receptor binding + 0.7493 74.93%
Androgen receptor binding - 0.6385 63.85%
Thyroid receptor binding - 0.5941 59.41%
Glucocorticoid receptor binding + 0.5600 56.00%
Aromatase binding + 0.5541 55.41%
PPAR gamma + 0.5260 52.60%
Honey bee toxicity - 0.8573 85.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5863 58.63%
Fish aquatic toxicity + 0.9469 94.69%

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 98.55% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.54% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.10% 97.29%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.82% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.67% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.55% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.51% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.42% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.18% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.17% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.97% 92.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.40% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.70% 96.95%
CHEMBL230 P35354 Cyclooxygenase-2 88.22% 89.63%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.91% 94.66%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.75% 92.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.32% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.91% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 86.79% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.58% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.41% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.26% 92.88%
CHEMBL221 P23219 Cyclooxygenase-1 85.75% 90.17%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 85.57% 95.52%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.86% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.99% 90.71%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.58% 96.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.36% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.30% 82.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.59% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 82.33% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.17% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.89% 95.56%
CHEMBL283 P08254 Matrix metalloproteinase 3 80.19% 97.29%

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 10722974
LOTUS LTS0143439
wikiData Q105241943