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[(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

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 930292fa-a303-4551-aa2e-8f707449b4f4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
IUPAC Name [(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
SMILES (Canonical) CC(=C)CCCC1(C2C(CC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COS(=O)(=O)O)O)OC9C(C(C(C(O9)COS(=O)(=O)O)O)OC)O)O)O)OC2C(C(C(CO2)O)O)O)C)C(=O)O1)C)OC(=O)C)C
SMILES (Isomeric) CC(=C)CCC[C@]1(C2[C@H](C[C@@]3(C2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)OC)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C)C(=O)O1)C)OC(=O)C)C
InChI InChI=1S/C61H96O34S2/c1-25(2)11-10-16-60(8)50-31(86-26(3)63)19-59(7)28-12-13-35-57(4,5)36(15-17-58(35,6)27(28)14-18-61(50,59)56(74)95-60)90-54-48(38(67)30(65)22-83-54)94-55-49(93-51-41(70)37(66)29(64)21-82-51)42(71)45(32(20-62)87-55)91-53-44(73)47(40(69)34(89-53)24-85-97(78,79)80)92-52-43(72)46(81-9)39(68)33(88-52)23-84-96(75,76)77/h12,27,29-55,62,64-73H,1,10-11,13-24H2,2-9H3,(H,75,76,77)(H,78,79,80)/t27-,29+,30+,31-,32+,33+,34+,35-,36?,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49+,50?,51-,52-,53-,54-,55-,58+,59-,60-,61?/m0/s1
InChI Key DNPGJOJGSOOGDV-NLVZBMJWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C61H96O34S2
Molecular Weight 1437.50 g/mol
Exact Mass 1436.5224425 g/mol
Topological Polar Surface Area (TPSA) 521.00 Ų
XlogP -3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.37% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.44% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 94.12% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 93.39% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.92% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.41% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.35% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.79% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.10% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.87% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 87.31% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.26% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.96% 95.83%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.92% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.30% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.04% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.03% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.99% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.57% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.54% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.15% 97.33%
CHEMBL1871 P10275 Androgen Receptor 83.98% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.51% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.29% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.06% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.76% 96.61%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.34% 85.49%
CHEMBL261 P00915 Carbonic anhydrase I 80.41% 96.76%
CHEMBL4581 P52732 Kinesin-like protein 1 80.33% 93.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 90660247
LOTUS LTS0078890
wikiData Q104985683