Rarasaponin IV

Details

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Internal ID ac4d518c-02b7-4e75-abcf-76879f62a561
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-acetyloxy-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC(=O)C)O)O)OC8C(C(C(CO8)OC(=O)C)OC(=O)C)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](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)OC(=O)C)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)OC(=O)C)OC(=O)C)O)O
InChI InChI=1S/C52H80O19/c1-25-36(57)41(70-43-38(59)40(68-28(4)56)32(23-63-43)67-27(3)55)39(60)44(65-25)71-42-37(58)31(66-26(2)54)22-64-45(42)69-35-14-15-48(7)33(49(35,8)24-53)13-16-51(10)34(48)12-11-29-30-21-47(5,6)17-19-52(30,46(61)62)20-18-50(29,51)9/h11,25,30-45,53,57-60H,12-24H2,1-10H3,(H,61,62)/t25-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,42+,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1
InChI Key CPJOOPOJUSLHJP-CWEAZBJDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H80O19
Molecular Weight 1009.20 g/mol
Exact Mass 1008.52938032 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 3.80

Synonyms

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(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-acetyloxy-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

2D Structure

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2D Structure of Rarasaponin IV

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.09% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.12% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.55% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.97% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.66% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.03% 95.56%
CHEMBL5028 O14672 ADAM10 84.70% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.05% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.04% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.89% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 83.36% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.69% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.65% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.57% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.86% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.71% 99.23%

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.
Sapindus rarak

Cross-Links

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PubChem 25208200
LOTUS LTS0082645
wikiData Q104967600