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(2R)-2-[(2S)-4-[(2S)-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,10R,11R,14R,15S,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]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 d6a19b2a-c594-4324-9d1b-11cc4df23ad9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R)-2-[(2S)-4-[(2S)-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,10R,11R,14R,15S,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C([C@H](O1)OC2[C@@H](OCC(C2O[C@H]3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O[C@H]5C(C(C(CO5)O)O)O)O)OC6CC[C@@]7([C@H]8CC[C@@H]9[C@H]1[C@@](CC(O[C@@]11C[C@]9([C@@]8(CC[C@H]7C6(C)C)C)CO1)C=C(C)C)(C)O)C)O)O)O
InChI InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/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+,52+,54+,55-,56+,57+,58+/m1/s1
InChI Key KVKRFLVYJLIZFD-FGCUHHHZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O26
Molecular Weight 1207.30 g/mol
Exact Mass 1206.60333310 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP -1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-[(2S)-4-[(2S)-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,10R,11R,14R,15S,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]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 97.81% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 97.67% 95.92%
CHEMBL226 P30542 Adenosine A1 receptor 97.05% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.27% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 95.89% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.39% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.72% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.46% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.66% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.39% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.87% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.68% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.64% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.34% 100.00%
CHEMBL3589 P55263 Adenosine kinase 87.37% 98.05%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.36% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.82% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.88% 98.75%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.50% 97.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.41% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.65% 97.47%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 83.47% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.92% 92.62%
CHEMBL3524 P56524 Histone deacetylase 4 82.86% 92.97%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.75% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.71% 95.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 82.38% 95.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.15% 94.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.05% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.84% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.67% 97.28%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.09% 82.69%

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.
Ziziphus jujuba

Cross-Links

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PubChem 138114804
LOTUS LTS0142353
wikiData Q105146580