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[(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-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 57b3dcc9-c6d8-4b5f-9848-8bf5ffa0ec2c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-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)OS(=O)(=O)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)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)OS(=O)(=O)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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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/C61H96O31S/c1-25(2)11-10-16-60(8)50-30(82-26(3)65)19-59(7)28-12-13-35-57(4,5)36(15-17-58(35,6)27(28)14-18-61(50,59)56(75)91-60)86-54-48(40(70)34(24-81-54)92-93(76,77)78)90-55-49(89-51-41(71)37(67)29(66)23-80-51)42(72)45(33(22-64)85-55)87-53-44(74)47(39(69)32(21-63)84-53)88-52-43(73)46(79-9)38(68)31(20-62)83-52/h12,27,29-55,62-64,66-74H,1,10-11,13-24H2,2-9H3,(H,76,77,78)/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 VPUGAIGJVQSLBK-AFEVXSHQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H96O31S
Molecular Weight 1357.50 g/mol
Exact Mass 1356.5656274 g/mol
Topological Polar Surface Area (TPSA) 469.00 Ų
XlogP -1.80

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,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-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 98.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.71% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 92.01% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 91.86% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.03% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.80% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.81% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.65% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.42% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 89.02% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.43% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 88.01% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.13% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.41% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.26% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.11% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.07% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.69% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.53% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.27% 97.25%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.05% 89.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.54% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 82.26% 93.18%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.24% 85.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.94% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.36% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.16% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.15% 95.89%
CHEMBL1871 P10275 Androgen Receptor 81.12% 96.43%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.11% 94.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.85% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.76% 97.29%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.28% 91.24%
CHEMBL5028 O14672 ADAM10 80.14% 97.50%

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 90660267
LOTUS LTS0070058
wikiData Q105291011