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[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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 97f9bc20-85b3-4f03-82ff-530de1568249
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(C)(C)O)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(C)(C)O)O)O)O)CO)O)O)O
InChI InChI=1S/C59H98O27/c1-23-34(63)38(67)42(71)49(79-23)84-46-28(19-60)81-48(45(74)41(46)70)78-21-29-37(66)40(69)44(73)51(82-29)86-53(75)59-16-11-25(54(3,4)76)33(59)26-9-10-31-55(5)14-13-32(56(6,22-61)30(55)12-15-58(31,8)57(26,7)17-18-59)83-52-47(36(65)27(62)20-77-52)85-50-43(72)39(68)35(64)24(2)80-50/h23-52,60-74,76H,9-22H2,1-8H3
InChI Key JJDRKUGCWIAGCT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H98O27
Molecular Weight 1239.40 g/mol
Exact Mass 1238.62954785 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.57% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.43% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.73% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.92% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.62% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.86% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.56% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.45% 92.94%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.74% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.72% 97.53%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.05% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.92% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.75% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.84% 95.50%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 85.72% 91.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.54% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.38% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.01% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.95% 96.90%
CHEMBL5028 O14672 ADAM10 84.84% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.77% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.54% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.30% 96.77%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.89% 97.86%
CHEMBL3401 O75469 Pregnane X receptor 82.89% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.12% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.41% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.31% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.28% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.19% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.94% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.58% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.23% 100.00%

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.
Pulsatilla chinensis

Cross-Links

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PubChem 73120656
LOTUS LTS0144936
wikiData Q105129584