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

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 cfbe0d8d-03b2-48b1-b4f4-86ee4f6c53a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9S,10R,12R,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@@H]3[C@]2(CC[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@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C
InChI InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,56-,57+,58+,59-/m0/s1
InChI Key HERICYNRBVMDFO-SAVYUPBPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H100O27
Molecular Weight 1241.40 g/mol
Exact Mass 1240.64519791 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP -1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9S,10R,12R,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.51% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.12% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.54% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.87% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.87% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.81% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.65% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.19% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.01% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 86.70% 94.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.62% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.23% 82.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.56% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.80% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.79% 97.14%
CHEMBL2581 P07339 Cathepsin D 84.19% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.35% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.98% 100.00%
CHEMBL5028 O14672 ADAM10 82.84% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.54% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.48% 95.83%
CHEMBL2996 Q05655 Protein kinase C delta 82.29% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.25% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.44% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.13% 91.24%

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 vietnamensis

Cross-Links

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PubChem 162913192
LOTUS LTS0170056
wikiData Q105027002