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(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 c2d47107-0059-4fc9-a15f-199ed75bebb5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI InChI=1S/C58H96O27/c1-52(2)13-14-57-23-77-58(31(57)15-52)12-8-30-53(3)10-9-33(54(4,22-62)29(53)7-11-55(30,5)56(58,6)16-32(57)64)82-50-45(85-49-42(73)39(70)36(67)26(18-60)79-49)37(68)28(21-76-50)81-51-46(84-47-40(71)34(65)24(63)20-75-47)43(74)44(27(19-61)80-51)83-48-41(72)38(69)35(66)25(17-59)78-48/h24-51,59-74H,7-23H2,1-6H3/t24-,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+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1
InChI Key CLKWJGZDAVWDQK-RBCBGVIXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C58H96O27
Molecular Weight 1225.40 g/mol
Exact Mass 1224.61389778 g/mol
Topological Polar Surface Area (TPSA) 425.00 Ų
XlogP -2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 93.82% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.38% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.32% 94.45%
CHEMBL233 P35372 Mu opioid receptor 91.28% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 90.62% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.24% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.20% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.04% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 88.34% 92.98%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.27% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 88.12% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.32% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.72% 97.86%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.08% 97.36%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.56% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.26% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.20% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.12% 92.94%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.04% 97.53%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.95% 95.52%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.31% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.25% 96.38%
CHEMBL1871 P10275 Androgen Receptor 83.79% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.78% 91.24%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.18% 98.99%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.61% 85.83%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.25% 96.61%
CHEMBL2581 P07339 Cathepsin D 81.56% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.21% 95.58%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.12% 92.62%
CHEMBL259 P32245 Melanocortin receptor 4 81.00% 95.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.94% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.79% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.71% 94.33%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.67% 87.16%
CHEMBL325 Q13547 Histone deacetylase 1 80.43% 95.92%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.19% 95.36%

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.
Cyclamen repandum

Cross-Links

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PubChem 102007423
LOTUS LTS0077143
wikiData Q104403101