dipotassium;(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxy-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Details

Top
Internal ID a86e53d0-a611-42a5-bbda-614f115fde58
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name dipotassium;(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxy-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES (Canonical) CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)[O-])CO)OS(=O)(=O)[O-])OS(=O)(=O)O.[K+].[K+]
SMILES (Isomeric) CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)[O-])CO)OS(=O)(=O)[O-])OS(=O)(=O)O.[K+].[K+]
InChI InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1
InChI Key IUCNQFHEWLYECJ-FNAJZLPOSA-L
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H44K2O16S2
Molecular Weight 803.00 g/mol
Exact Mass 802.1344906 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -6.00
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of dipotassium;(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxy-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8324 83.24%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4692 46.92%
OATP2B1 inhibitior - 0.5779 57.79%
OATP1B1 inhibitior + 0.9126 91.26%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8776 87.76%
BSEP inhibitior + 0.8249 82.49%
P-glycoprotein inhibitior + 0.6878 68.78%
P-glycoprotein substrate + 0.6471 64.71%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8677 86.77%
CYP3A4 inhibition - 0.8538 85.38%
CYP2C9 inhibition - 0.7130 71.30%
CYP2C19 inhibition - 0.6838 68.38%
CYP2D6 inhibition - 0.8633 86.33%
CYP1A2 inhibition - 0.6864 68.64%
CYP2C8 inhibition + 0.6944 69.44%
CYP inhibitory promiscuity - 0.8264 82.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.7028 70.28%
Human Ether-a-go-go-Related Gene inhibition + 0.8241 82.41%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.8500 85.00%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7813 78.13%
Acute Oral Toxicity (c) III 0.5740 57.40%
Estrogen receptor binding + 0.7473 74.73%
Androgen receptor binding + 0.7367 73.67%
Thyroid receptor binding - 0.5897 58.97%
Glucocorticoid receptor binding + 0.6210 62.10%
Aromatase binding + 0.6083 60.83%
PPAR gamma + 0.6458 64.58%
Honey bee toxicity - 0.6444 64.44%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 0.9971 99.71%

Targets

Top

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
CHEMBL226 P30542 Adenosine A1 receptor 98.98% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.77% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.53% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.63% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.72% 94.66%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.52% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 91.01% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.59% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.29% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.96% 92.86%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.91% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.70% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.62% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.01% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.39% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.16% 92.32%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.13% 98.46%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.00% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.94% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.82% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.46% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.36% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.71% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 82.66% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.56% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.38% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.29% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.23% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 81.97% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.14% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.94% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.58% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.17% 90.08%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.09% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.06% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 80.01% 94.75%

Plants that contains it

Top
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.
Xanthium strumarium
Xanthium strumarium subsp. strumarium

Cross-Links

Top
PubChem 101297590
NPASS NPC176214