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Iregularasulfate

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 a7fe2a43-4421-4843-bbc6-1c64f2d853d8
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
IUPAC Name [2-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]pentyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H51NO5S/c1-22(2)15-19-31-20-16-25(28(31)32)10-7-9-24(21-36-37(33,34)35)14-18-30(6)23(3)12-13-26-27(30)11-8-17-29(26,4)5/h11,16,22-24,26H,7-10,12-15,17-21H2,1-6H3,(H,33,34,35)/t23-,24?,26-,30-/m1/s1
InChI Key WCHHCUSNEGNTQI-XWZRGYCESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H51NO5S
Molecular Weight 537.80 g/mol
Exact Mass 537.34879490 g/mol
Topological Polar Surface Area (TPSA) 92.30 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.99
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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CHEMBL1162080
[2-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]pentyl] hydrogen sulfate

2D Structure

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2D Structure of Iregularasulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9462 94.62%
Caco-2 - 0.6691 66.91%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Plasma membrane 0.4941 49.41%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8662 86.62%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.7126 71.26%
P-glycoprotein substrate + 0.6908 69.08%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition - 0.7741 77.41%
CYP2C9 inhibition - 0.7310 73.10%
CYP2C19 inhibition - 0.7239 72.39%
CYP2D6 inhibition - 0.8654 86.54%
CYP1A2 inhibition - 0.7493 74.93%
CYP2C8 inhibition - 0.5968 59.68%
CYP inhibitory promiscuity - 0.8221 82.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5605 56.05%
Eye corrosion - 0.9768 97.68%
Eye irritation - 0.9314 93.14%
Skin irritation - 0.7579 75.79%
Skin corrosion - 0.9034 90.34%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7129 71.29%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5017 50.17%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8018 80.18%
Acute Oral Toxicity (c) III 0.5924 59.24%
Estrogen receptor binding + 0.6787 67.87%
Androgen receptor binding + 0.5476 54.76%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7001 70.01%
Aromatase binding + 0.6325 63.25%
PPAR gamma - 0.5922 59.22%
Honey bee toxicity - 0.7963 79.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9957 99.57%

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 99.04% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.12% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.50% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.44% 93.40%
CHEMBL4040 P28482 MAP kinase ERK2 94.00% 83.82%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.51% 94.66%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.12% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.88% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.42% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.54% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.32% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.11% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.07% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.62% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 86.29% 92.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.19% 96.31%
CHEMBL3524 P56524 Histone deacetylase 4 85.09% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.42% 91.11%
CHEMBL1907 P15144 Aminopeptidase N 83.02% 93.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.96% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.73% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.44% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.25% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.91% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.00% 99.17%
CHEMBL283 P08254 Matrix metalloproteinase 3 80.96% 97.29%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.91% 95.69%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.71% 92.12%

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 24179376
LOTUS LTS0041687
wikiData Q105301777