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(1S,2R,5R,7S,10R,11R,15S,18S,20R,22R)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid

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 6c87c378-ce76-4c6a-b60c-e103aa8cb090
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,5R,7S,10R,11R,15S,18S,20R,22R)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C36CC6CC2(CC1OC(=O)C=CC7=CC(=C(C(=C7)OC)OC)OC)C(=O)O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]35C[C@@H]5C[C@@]6([C@H]4CC([C@H](C6)OC(=O)/C=C\C7=CC(=C(C(=C7)OC)OC)OC)(C)C)C(=O)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
InChI InChI=1S/C58H84O21/c1-53(2)22-30-29-11-12-37-55(5)16-15-38(78-51-48(44(65)42(63)34(24-59)75-51)79-50-46(67)43(64)35(26-74-50)76-49-45(66)41(62)31(60)25-73-49)54(3,4)36(55)14-17-56(37,6)58(29)21-28(58)20-57(30,52(68)69)23-39(53)77-40(61)13-10-27-18-32(70-7)47(72-9)33(19-27)71-8/h10-11,13,18-19,28,30-31,34-39,41-46,48-51,59-60,62-67H,12,14-17,20-26H2,1-9H3,(H,68,69)/b13-10-/t28-,30-,31+,34+,35+,36-,37+,38-,39-,41-,42+,43-,44-,45+,46+,48+,49-,50-,51-,55-,56+,57+,58+/m0/s1
InChI Key ZKSYEGZSTCTSIS-SVOUWMIOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H84O21
Molecular Weight 1117.30 g/mol
Exact Mass 1116.55050968 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,5R,7S,10R,11R,15S,18S,20R,22R)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid

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
CHEMBL4302 P08183 P-glycoprotein 1 99.47% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.97% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.14% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.94% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.67% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.95% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.86% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.45% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.09% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.05% 97.33%
CHEMBL5028 O14672 ADAM10 85.83% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.44% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.37% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.34% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.98% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.74% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.56% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 84.04% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.66% 96.77%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.54% 95.83%
CHEMBL340 P08684 Cytochrome P450 3A4 83.23% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.25% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.82% 90.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.56% 83.65%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.36% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.00% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.37% 96.90%

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.
Verbesina virginica

Cross-Links

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PubChem 162876626
LOTUS LTS0086807
wikiData Q105378706