(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

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Internal ID 3257a32f-c2a4-4eb9-bc04-9783deae4924
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)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]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1
InChI Key AGBCLJAHARWNLA-QPYFEALBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O13
Molecular Weight 785.00 g/mol
Exact Mass 784.49729235 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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
CHEMBL1287622 Q9Y468 Lethal(3)malignant brain tumor-like protein 1 100 nM
Potency
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.88% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.84% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.29% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.24% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 94.12% 95.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.11% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.49% 95.58%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.13% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.82% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 89.92% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.53% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.00% 96.09%
CHEMBL1977 P11473 Vitamin D receptor 87.86% 99.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.37% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.62% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.35% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.82% 97.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.80% 100.00%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 82.96% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.15% 96.90%
CHEMBL2581 P07339 Cathepsin D 82.00% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.70% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.24% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.22% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.69% 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.
Panax ginseng

Cross-Links

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PubChem 134688426
LOTUS LTS0074075
wikiData Q104911678