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(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(3S,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-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 18a5994c-edcd-4c61-9fd1-21ac004b1822
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(3S,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC45CC46CCC7(C(CCC7(C6CCC5C3(C)CO)C)C8C(C(OC8OC)C(C(=C)C)O)O)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H](CC[C@]7([C@@H]6CC[C@H]5[C@@]3(C)CO)C)[C@H]8[C@H]([C@H](OC8OC)[C@@H](C(=C)C)O)O)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C49H80O19/c1-20(2)29(51)39-33(55)28(41(61-8)67-39)23-11-13-47(7)26-10-9-25-45(5,19-50)27(12-14-48(25)18-49(26,48)16-15-46(23,47)6)66-44-40(68-43-38(60)35(57)31(53)22(4)64-43)36(58)32(54)24(65-44)17-62-42-37(59)34(56)30(52)21(3)63-42/h21-44,50-60H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37+,38+,39+,40+,41?,42+,43-,44-,45+,46+,47-,48+,49-/m0/s1
InChI Key ZDGCCLKBSQAQRW-ROAXCRMISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O19
Molecular Weight 973.10 g/mol
Exact Mass 972.52938032 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(3S,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.27% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.24% 95.58%
CHEMBL233 P35372 Mu opioid receptor 94.54% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.57% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.44% 97.36%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.28% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.29% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.90% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.48% 94.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.46% 97.47%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.06% 100.00%
CHEMBL204 P00734 Thrombin 86.88% 96.01%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.76% 97.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.25% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.10% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.73% 92.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.49% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.01% 100.00%
CHEMBL1871 P10275 Androgen Receptor 81.93% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.81% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.81% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.59% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.01% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.64% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.49% 98.75%
CHEMBL5957 P21589 5'-nucleotidase 80.29% 97.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.23% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.06% 90.24%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 80.05% 97.34%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.04% 95.83%

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 101702498
LOTUS LTS0120918
wikiData Q105372168