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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 fbebdeb8-d856-4696-b7b8-f5a5ba631f7c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C45H76O20/c1-18(17-59-40-36(55)33(52)31(50)27(14-46)61-40)7-10-45(58)19(2)30-26(65-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)60-41-38(57)35(54)39(29(16-48)63-41)64-42-37(56)34(53)32(51)28(15-47)62-42/h18-42,46-58H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44+,45-/m1/s1
InChI Key NNDVPYHJIYTUGX-VUKFLBBKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O20
Molecular Weight 937.10 g/mol
Exact Mass 936.49299481 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP -0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.51% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.68% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.91% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 94.64% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.53% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.15% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 91.94% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.65% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 91.53% 93.18%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.43% 97.29%
CHEMBL204 P00734 Thrombin 91.28% 96.01%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.97% 98.05%
CHEMBL237 P41145 Kappa opioid receptor 90.80% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 89.31% 90.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.29% 95.36%
CHEMBL233 P35372 Mu opioid receptor 89.10% 97.93%
CHEMBL2996 Q05655 Protein kinase C delta 88.47% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.09% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.89% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.22% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.91% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.64% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.45% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.78% 95.58%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.24% 97.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.90% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.75% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.73% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.42% 96.47%
CHEMBL206 P03372 Estrogen receptor alpha 83.11% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.86% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.74% 91.03%
CHEMBL5255 O00206 Toll-like receptor 4 82.61% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 82.14% 95.38%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 81.94% 92.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.81% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.81% 98.46%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.59% 100.00%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.39% 87.38%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.27% 92.78%
CHEMBL1871 P10275 Androgen Receptor 81.13% 96.43%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.96% 96.67%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.62% 99.00%

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.
Tribulus terrestris

Cross-Links

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PubChem 101707499
LOTUS LTS0237214
wikiData Q105182088