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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,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

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 bcdc2c29-e791-4880-807d-2c7ebe9375bf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,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)COC8C(C(C(C(O8)CO)O)O)O)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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI InChI=1S/C48H78O19/c1-21(2)22-9-14-48(43(61)67-42-39(60)36(57)33(54)26(65-42)19-62-40-37(58)34(55)31(52)24(17-49)63-40)16-15-46(5)23(30(22)48)7-8-28-44(3)12-11-29(45(4,20-51)27(44)10-13-47(28,46)6)66-41-38(59)35(56)32(53)25(18-50)64-41/h22-42,49-60H,1,7-20H2,2-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1
InChI Key PIBYCTCUYUVYMR-RVBUUBKCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,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 95.23% 96.09%
CHEMBL233 P35372 Mu opioid receptor 92.83% 97.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.82% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.39% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.90% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.12% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.87% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.91% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.71% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 87.09% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.53% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.22% 96.38%
CHEMBL2581 P07339 Cathepsin D 85.95% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.81% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.44% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.34% 82.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.71% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.34% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.27% 94.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.07% 89.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.75% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.24% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.15% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.94% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.94% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.88% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.79% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 82.08% 98.10%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.78% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.61% 85.83%
CHEMBL5028 O14672 ADAM10 80.57% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.55% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.40% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.13% 96.77%

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 162987552
LOTUS LTS0199941
wikiData Q105209418