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[5-[carbamimidoyl-[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxo-1-[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]oxypentan-2-yl]-trimethylazanium

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 28edb9bc-799a-4e22-af9a-508bb33e9148
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives
IUPAC Name [5-[carbamimidoyl-[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxo-1-[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]oxypentan-2-yl]-trimethylazanium
SMILES (Canonical) CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C(CCCN(CC=C(C)CCC=C(C)C)C(=N)N)[N+](C)(C)C
SMILES (Isomeric) CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C(CCCN(C/C=C(\C)/CCC=C(C)C)C(=N)N)[N+](C)(C)C
InChI InChI=1S/C29H48N4O14S3/c1-20(2)10-8-11-21(3)15-17-32(29(30)31)16-9-12-25(33(5,6)7)28(34)45-22(4)27(47-50(41,42)43)23-13-14-26(46-49(38,39)40)24(18-23)19-44-48(35,36)37/h10,13-15,18,22,25,27H,8-9,11-12,16-17,19H2,1-7H3,(H5-,30,31,35,36,37,38,39,40,41,42,43)/p+1/b21-15+
InChI Key BHXZESJHQKTKGS-RCCKNPSSSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H49N4O14S3+
Molecular Weight 773.90 g/mol
Exact Mass 773.24074077 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[carbamimidoyl-[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxo-1-[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]oxypentan-2-yl]-trimethylazanium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5067 50.67%
Caco-2 - 0.8433 84.33%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4534 45.34%
OATP2B1 inhibitior - 0.7136 71.36%
OATP1B1 inhibitior + 0.8638 86.38%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8864 88.64%
P-glycoprotein inhibitior + 0.7764 77.64%
P-glycoprotein substrate + 0.7621 76.21%
CYP3A4 substrate + 0.6954 69.54%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.8062 80.62%
CYP3A4 inhibition - 0.9322 93.22%
CYP2C9 inhibition - 0.6973 69.73%
CYP2C19 inhibition - 0.6719 67.19%
CYP2D6 inhibition - 0.8426 84.26%
CYP1A2 inhibition - 0.6687 66.87%
CYP2C8 inhibition + 0.6309 63.09%
CYP inhibitory promiscuity - 0.9424 94.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.9748 97.48%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6463 64.63%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8145 81.45%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6954 69.54%
Acute Oral Toxicity (c) III 0.5859 58.59%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.7683 76.83%
Thyroid receptor binding + 0.5504 55.04%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.6075 60.75%
PPAR gamma + 0.6939 69.39%
Honey bee toxicity - 0.7296 72.96%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9928 99.28%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.34% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.43% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.74% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.16% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.26% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.85% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.16% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.46% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.95% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.88% 86.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.61% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.42% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.03% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 81.79% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.20% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.60% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.52% 94.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.03% 90.24%

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 101866200
LOTUS LTS0126576
wikiData Q77572598