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[2-[5-[diaminomethylidene-[(2E)-3,7-dimethylocta-2,6-dienyl]azaniumyl]-2-(trimethylazaniumyl)pentanoyl]oxy-1-[3-(sulfonatooxymethyl)-4-sulfooxyphenyl]propyl] 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 8339a091-6065-40d9-9fad-44d28d1acba8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives
IUPAC Name [2-[5-[diaminomethylidene-[(2E)-3,7-dimethylocta-2,6-dienyl]azaniumyl]-2-(trimethylazaniumyl)pentanoyl]oxy-1-[3-(sulfonatooxymethyl)-4-sulfooxyphenyl]propyl] sulfate
SMILES (Canonical)
SMILES (Isomeric)
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)/b21-15+
InChI Key BHXZESJHQKTKGS-RCCKNPSSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H48N4O14S3
Molecular Weight 772.90 g/mol
Exact Mass 772.23291574 g/mol
Topological Polar Surface Area (TPSA) 303.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 21

Synonyms

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DTXSID101046707

2D Structure

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2D Structure of [2-[5-[diaminomethylidene-[(2E)-3,7-dimethylocta-2,6-dienyl]azaniumyl]-2-(trimethylazaniumyl)pentanoyl]oxy-1-[3-(sulfonatooxymethyl)-4-sulfooxyphenyl]propyl] sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5067 50.67%
Caco-2 - 0.8484 84.84%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4534 45.34%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8720 87.20%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.7660 76.60%
P-glycoprotein substrate + 0.7754 77.54%
CYP3A4 substrate + 0.6851 68.51%
CYP2C9 substrate - 0.8001 80.01%
CYP2D6 substrate - 0.8275 82.75%
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 + 0.6518 65.18%
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 - 0.9106 91.06%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4042 40.42%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6289 62.89%
skin sensitisation - 0.8145 81.45%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6413 64.13%
Acute Oral Toxicity (c) III 0.5859 58.59%
Estrogen receptor binding + 0.7644 76.44%
Androgen receptor binding + 0.7907 79.07%
Thyroid receptor binding + 0.5528 55.28%
Glucocorticoid receptor binding + 0.7268 72.68%
Aromatase binding + 0.5836 58.36%
PPAR gamma + 0.6743 67.43%
Honey bee toxicity - 0.7336 73.36%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.27% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.80% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.95% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.13% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.96% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 92.44% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.91% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.19% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.51% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 89.41% 93.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 88.42% 98.59%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.11% 92.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.97% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.29% 94.33%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.05% 95.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.14% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.01% 96.90%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.69% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.56% 97.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.41% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.24% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.70% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.94% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.69% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.65% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 81.47% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.43% 93.56%

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 155801655
LOTUS LTS0123341
wikiData Q104246338