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[(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-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 f0e461fd-39f3-4df6-b46d-e2108604cdf0
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
IUPAC Name [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate
SMILES (Canonical) CCCCCCCCCCC=CCC(C(C(CO)N)O)OS(=O)(=O)O
SMILES (Isomeric) CCCCCCCCCC/C=C/C[C@@H]([C@@H]([C@@H](CO)N)O)OS(=O)(=O)O
InChI InChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23)/b12-11+/t15-,16+,17-/m1/s1
InChI Key KZLMQHDECHRBBR-PHAHAWKESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H35NO6S
Molecular Weight 381.50 g/mol
Exact Mass 381.21850901 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-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 - 0.7697 76.97%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4933 49.33%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8965 89.65%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8088 80.88%
BSEP inhibitior - 0.6780 67.80%
P-glycoprotein inhibitior - 0.7916 79.16%
P-glycoprotein substrate - 0.8449 84.49%
CYP3A4 substrate + 0.5245 52.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7366 73.66%
CYP3A4 inhibition - 0.9343 93.43%
CYP2C9 inhibition - 0.7872 78.72%
CYP2C19 inhibition - 0.7405 74.05%
CYP2D6 inhibition - 0.8516 85.16%
CYP1A2 inhibition - 0.7149 71.49%
CYP2C8 inhibition - 0.8079 80.79%
CYP inhibitory promiscuity - 0.9438 94.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6363 63.63%
Eye corrosion - 0.9431 94.31%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.8709 87.09%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7529 75.29%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6573 65.73%
skin sensitisation - 0.7826 78.26%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8082 80.82%
Acute Oral Toxicity (c) III 0.6212 62.12%
Estrogen receptor binding + 0.6961 69.61%
Androgen receptor binding + 0.5766 57.66%
Thyroid receptor binding + 0.5472 54.72%
Glucocorticoid receptor binding + 0.7122 71.22%
Aromatase binding - 0.7444 74.44%
PPAR gamma - 0.5113 51.13%
Honey bee toxicity - 0.8763 87.63%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5927 59.27%
Fish aquatic toxicity + 0.8284 82.84%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.83% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.13% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.71% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.95% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.37% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 88.41% 83.82%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.81% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.62% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.11% 97.21%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 86.05% 94.01%
CHEMBL3401 O75469 Pregnane X receptor 85.63% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.96% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 84.06% 93.31%
CHEMBL226 P30542 Adenosine A1 receptor 83.98% 95.93%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.73% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.70% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.64% 94.33%
CHEMBL230 P35354 Cyclooxygenase-2 81.53% 89.63%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.53% 96.90%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.52% 85.94%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.52% 100.00%

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 56951182
LOTUS LTS0115740
wikiData Q105148321