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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 af4cde2a-5813-4ccc-8897-ec41cbd15038
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)CO)CO9)O)C)C)C)CO)O)O)O)O)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]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)CO)C)CO)O)O)O)O)O
InChI InChI=1S/C53H88O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-46,54-66H,8-22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49+,50+,51-,52+,53-/m0/s1
InChI Key LTTSWSWZQNISIB-JDIZAZGQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H88O22
Molecular Weight 1077.30 g/mol
Exact Mass 1076.57672443 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 95.59% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.47% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.87% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.58% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 88.46% 94.50%
CHEMBL2581 P07339 Cathepsin D 87.93% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 87.67% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.14% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.94% 96.61%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.90% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.83% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.07% 96.21%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.10% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.57% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.15% 91.24%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.59% 89.44%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.91% 95.36%
CHEMBL259 P32245 Melanocortin receptor 4 82.61% 95.38%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.03% 97.56%
CHEMBL233 P35372 Mu opioid receptor 81.86% 97.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.65% 92.88%
CHEMBL3589 P55263 Adenosine kinase 81.31% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 81.25% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.13% 91.03%
CHEMBL237 P41145 Kappa opioid receptor 80.78% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.74% 89.05%
CHEMBL1977 P11473 Vitamin D receptor 80.17% 99.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.15% 94.00%

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.
Ardisia japonica

Cross-Links

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PubChem 163018771
LOTUS LTS0186792
wikiData Q105157170