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[(3R,4R,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-acetyloxy-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate

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 79968c9b-9011-4d9e-92b1-a71490f57258
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4R,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-acetyloxy-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)CO)O
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)[C@@H]2CC1(C)C)C)OC(=O)C)CO)O
InChI InChI=1S/C60H96O25/c1-12-25(2)50(75)85-49-48(74)60(24-63)29(19-55(49,5)6)28-13-14-34-57(9)17-16-35(56(7,8)33(57)15-18-58(34,10)59(28,11)20-36(60)78-27(4)64)82-53-46(40(68)32(23-76-53)81-52-45(73)42(70)38(66)30(21-61)79-52)84-54-47(43(71)39(67)31(22-62)80-54)83-51-44(72)41(69)37(65)26(3)77-51/h12-13,26,29-49,51-54,61-63,65-74H,14-24H2,1-11H3/b25-12-/t26-,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1
InChI Key OXXXHTLYXWXQGH-JXZUIFBBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H96O25
Molecular Weight 1217.40 g/mol
Exact Mass 1216.62406854 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-acetyloxy-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate

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 98.87% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.12% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.98% 97.36%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.89% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.85% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 89.43% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.99% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.79% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.77% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.57% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.05% 92.94%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.93% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.33% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.23% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.96% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.33% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.98% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.91% 94.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.31% 89.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.75% 95.50%
CHEMBL4208 P20618 Proteasome component C5 80.51% 90.00%

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.
Lysimachia foenum-graecum

Cross-Links

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PubChem 163083923
LOTUS LTS0189097
wikiData Q105203035