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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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 9cd8468a-77d2-4ae7-9d5b-dc010e4ebbdf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C(=C9)OC)OC)OC)OC1C(C(C(CO1)O)O)O)O)OC(=O)C)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C\C9=CC(=C(C(=C9)OC)OC)OC)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)OC(=O)C)O
InChI InChI=1S/C67H98O29/c1-29-43(74)52(90-31(3)70)49(80)58(88-29)94-54-53(93-56-47(78)44(75)36(72)27-87-56)50(92-42(73)15-12-32-22-37(84-9)51(86-11)38(23-32)85-10)30(2)89-59(54)96-61(83)66-19-18-62(4,5)24-34(66)33-13-14-40-63(6)25-35(71)55(95-57-48(79)46(77)45(76)39(26-68)91-57)65(8,60(81)82)41(63)16-17-64(40,7)67(33,28-69)21-20-66/h12-13,15,22-23,29-30,34-36,39-41,43-50,52-59,68-69,71-72,74-80H,14,16-21,24-28H2,1-11H3,(H,81,82)/b15-12-/t29-,30+,34-,35-,36+,39+,40+,41+,43-,44-,45+,46-,47+,48+,49+,50-,52+,53-,54+,55-,56-,57-,58-,59-,63+,64+,65-,66-,67-/m0/s1
InChI Key OLDXOPSADRPXEM-APXZWXJHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H98O29
Molecular Weight 1367.50 g/mol
Exact Mass 1366.61937708 g/mol
Topological Polar Surface Area (TPSA) 431.00 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,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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 99.69% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 99.04% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.16% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.69% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.43% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.27% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.27% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.26% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.40% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.93% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.28% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.82% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.64% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.86% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.15% 95.50%
CHEMBL5028 O14672 ADAM10 85.55% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.47% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.94% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 84.88% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.79% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.12% 93.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.10% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.98% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.62% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 80.51% 92.50%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.42% 98.00%

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.
Muraltia heisteria

Cross-Links

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PubChem 101726884
LOTUS LTS0175690
wikiData Q105193924