(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 4a6d5cf5-1a09-48fb-a0b6-848e5e853809
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O)C
InChI InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-37-34(32(50)30(48)25(19-44)54-37)56-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/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 XIRZPICFRDZXPF-ZCHNTGFUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O14
Molecular Weight 801.00 g/mol
Exact Mass 800.49220697 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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
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 98.14% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.13% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.88% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 93.70% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 93.57% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.68% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.67% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.53% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.14% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.45% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.17% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.93% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.42% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.04% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.28% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.24% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.11% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.79% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 84.59% 99.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.63% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.62% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.06% 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 162852325
LOTUS LTS0058931
wikiData Q105328712