[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aS,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Details

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Internal ID 8410a9a9-4175-45e3-bcfd-58b111704b79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aS,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(18-44)54-36)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(39(4,19-45)25(38)10-13-41(26,40)6)55-35-33(50)31(48)29(46)23(17-43)53-35/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,38-,39-,40+,41+,42-/m0/s1
InChI Key ORESVIJUAVPRJL-LKBLMJMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Exact Mass 796.46090684 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aS,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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 94.96% 96.09%
CHEMBL233 P35372 Mu opioid receptor 92.30% 97.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.00% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.85% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.67% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.55% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.45% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.88% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.12% 92.94%
CHEMBL4040 P28482 MAP kinase ERK2 87.77% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.21% 96.38%
CHEMBL2581 P07339 Cathepsin D 86.16% 98.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.34% 82.50%
CHEMBL237 P41145 Kappa opioid receptor 84.93% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.86% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.59% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.34% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.26% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.04% 94.33%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.94% 85.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.79% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.44% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.41% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.29% 97.36%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.90% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.79% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.98% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.79% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.54% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.71% 100.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.63% 96.09%

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.
Lonicera bournei

Cross-Links

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PubChem 163193131
LOTUS LTS0097045
wikiData Q105197509