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(2R)-4-[[(1S,3E,5E,9E,11E,15R,18R,19R,20S,21S,22R,24E,26R,27S,28E,30S,31S,32S,34S,36R)-15-[(S)-carboxy(hydroxy)methyl]-20,26,30,32-tetrahydroxy-18,21,25,27,29,31,36-heptamethyl-13,16-dioxo-19-[[(E,2S,3S,6S,7S,10S,11R,12S,13S)-3,7,11,13-tetrahydroxy-12-[[(E,6R,7R)-7-hydroxy-9-methoxy-4,4,6,8,8-pentamethyl-5,9-dioxonon-2-enoyl]amino]-2,6,8,10,14-pentamethylpentadec-8-enoyl]amino]-17,38-dioxa-14-azabicyclo[32.3.1]octatriaconta-3,5,9,11,24,28-hexaen-22-yl]oxy]-2-hydroxy-4-oxobutanoic 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 f097ace0-fb32-47f5-9815-6346e9518e88
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (2R)-4-[[(1S,3E,5E,9E,11E,15R,18R,19R,20S,21S,22R,24E,26R,27S,28E,30S,31S,32S,34S,36R)-15-[(S)-carboxy(hydroxy)methyl]-20,26,30,32-tetrahydroxy-18,21,25,27,29,31,36-heptamethyl-13,16-dioxo-19-[[(E,2S,3S,6S,7S,10S,11R,12S,13S)-3,7,11,13-tetrahydroxy-12-[[(E,6R,7R)-7-hydroxy-9-methoxy-4,4,6,8,8-pentamethyl-5,9-dioxonon-2-enoyl]amino]-2,6,8,10,14-pentamethylpentadec-8-enoyl]amino]-17,38-dioxa-14-azabicyclo[32.3.1]octatriaconta-3,5,9,11,24,28-hexaen-22-yl]oxy]-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C83H133N3O26/c1-43(2)68(93)66(84-63(91)35-36-82(15,16)75(100)54(13)76(101)83(17,18)81(108)109-19)72(97)50(9)40-48(7)69(94)45(4)31-33-58(87)52(11)77(102)86-65-55(14)110-80(107)67(74(99)79(105)106)85-62(90)30-28-26-24-22-20-21-23-25-27-29-56-37-44(3)38-57(111-56)41-59(88)51(10)71(96)49(8)39-47(6)70(95)46(5)32-34-61(53(12)73(65)98)112-64(92)42-60(89)78(103)104/h21,23-28,30,32,35-36,39-40,43-45,47,50-61,65-74,76,87-89,93-99,101H,20,22,29,31,33-34,37-38,41-42H2,1-19H3,(H,84,91)(H,85,90)(H,86,102)(H,103,104)(H,105,106)/b23-21+,26-24+,27-25+,30-28+,36-35+,46-32+,48-40+,49-39+/t44-,45+,47+,50+,51+,52+,53-,54+,55-,56-,57+,58+,59+,60-,61-,65+,66+,67-,68+,69+,70+,71-,72-,73+,74+,76-/m1/s1
InChI Key WBOYXNHINMBQNA-KXAOFQDJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C83H133N3O26
Molecular Weight 1588.90 g/mol
Exact Mass 1587.91773136 g/mol
Topological Polar Surface Area (TPSA) 490.00 Ų
XlogP 8.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-4-[[(1S,3E,5E,9E,11E,15R,18R,19R,20S,21S,22R,24E,26R,27S,28E,30S,31S,32S,34S,36R)-15-[(S)-carboxy(hydroxy)methyl]-20,26,30,32-tetrahydroxy-18,21,25,27,29,31,36-heptamethyl-13,16-dioxo-19-[[(E,2S,3S,6S,7S,10S,11R,12S,13S)-3,7,11,13-tetrahydroxy-12-[[(E,6R,7R)-7-hydroxy-9-methoxy-4,4,6,8,8-pentamethyl-5,9-dioxonon-2-enoyl]amino]-2,6,8,10,14-pentamethylpentadec-8-enoyl]amino]-17,38-dioxa-14-azabicyclo[32.3.1]octatriaconta-3,5,9,11,24,28-hexaen-22-yl]oxy]-2-hydroxy-4-oxobutanoic 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
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.22% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 98.64% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 97.78% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.99% 97.25%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 94.84% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.03% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.85% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.74% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.02% 90.08%
CHEMBL299 P17252 Protein kinase C alpha 92.99% 98.03%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.93% 94.23%
CHEMBL340 P08684 Cytochrome P450 3A4 92.75% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.48% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.12% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.97% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.73% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.77% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.65% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.76% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.18% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.74% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.23% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.74% 96.47%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.48% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 87.00% 94.75%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.97% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.93% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.26% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.24% 90.93%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.16% 94.97%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.27% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.03% 88.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.85% 95.50%
CHEMBL3776 Q14790 Caspase-8 82.09% 97.06%
CHEMBL5028 O14672 ADAM10 81.96% 97.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.62% 85.31%

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 162900644
LOTUS LTS0054916
wikiData Q105300880