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[(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-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 77d6a196-edb0-4e5c-9ce1-89e6137314e2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(CCC6(C5=CCC4C3(C)C)C)C(OC7=O)(C)CC(CC(=C)C)OC(=O)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)OC)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](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H](CC[C@]6(C5=CC[C@H]4C3(C)C)C)[C@](OC7=O)(C)C[C@H](CC(=C)C)OC(=O)C)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)OC)O)O
InChI InChI=1S/C60H94O26/c1-25(2)19-28(79-27(4)62)20-59(9)36-14-17-58(8)30-11-12-35-56(5,6)37(15-16-57(35,7)29(30)13-18-60(36,58)55(73)86-59)82-54-49(39(66)34(24-77-54)81-53-42(69)40(67)38(65)33(21-61)80-53)85-52-43(70)41(68)46(26(3)78-52)83-51-45(72)48(32(64)23-76-51)84-50-44(71)47(74-10)31(63)22-75-50/h11,26,28-29,31-54,61,63-72H,1,12-24H2,2-10H3/t26-,28+,29-,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49-,50+,51+,52+,53+,54+,57-,58+,59+,60-/m1/s1
InChI Key JYSTZZWMTXJPJT-DIBWJUDZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H94O26
Molecular Weight 1231.40 g/mol
Exact Mass 1230.60333310 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-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 98.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.00% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.73% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.32% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.63% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 87.77% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.19% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.53% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.94% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.84% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 84.51% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.38% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.66% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.44% 97.28%
CHEMBL5028 O14672 ADAM10 83.43% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.73% 89.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.10% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.58% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.56% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.04% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.52% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.06% 91.19%

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 162903645
LOTUS LTS0073599
wikiData Q105137190