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(1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

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 1452285a-cccb-442d-ae32-05d54479d07f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
SMILES (Canonical) CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
SMILES (Isomeric) CC1=C(O[C@@H]2[C@H]1[C@@]3([C@@H](C2)[C@@H]4CC[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=O)C)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[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
InChI InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-53)71-48/h19,21-25,27-31,33-49,52-55,57-66H,5-18H2,1-4H3/t19-,21-,22-,23+,24-,25-,27-,28+,29+,30+,31+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+/m0/s1
InChI Key TVRRDUXJKROMDX-NZXZYLLTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O24
Molecular Weight 1079.20 g/mol
Exact Mass 1078.51960348 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

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 94.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.20% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 92.39% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.04% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 89.54% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 89.54% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 89.53% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.65% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.87% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 87.78% 92.98%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.71% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.43% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.66% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.39% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 84.78% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.81% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 83.67% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.66% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.10% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.81% 89.00%
CHEMBL2581 P07339 Cathepsin D 81.22% 98.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.11% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.10% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.09% 93.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.52% 96.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.22% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.13% 90.08%

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 163029985
LOTUS LTS0156922
wikiData Q105265519