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

Details

• Internal ID: cdcf9fe5-3e73-4c3a-8afb-25ae1b5a87e3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O
• InChI: InChI=1S/C36H56O16S2/c1-31(2)13-15-36(29(40)41)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(51-53(43,44)45)35(6,23(32)9-12-34(22,33)5)30(42)50-28-26(39)25(38)27(21(18-37)49-28)52-54(46,47)48/h7,20-28,37-39H,8-18H2,1-6H3,(H,40,41)(H,43,44,45)(H,46,47,48)/t20-,21+,22+,23+,24-,25+,26+,27+,28-,32+,33+,34+,35-,36-/m0/s1
• InChI Key: RMYFCGTYNZAFBT-MVRINBNTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₆S₂
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.30097804 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 3.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.98%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.38%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.90%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.76%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.19%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.16%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.76%	97.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.33%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.98%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.89%	96.90%

Plants that contains it

• Eremogone juncea

Cross-Links

• PubChem: 162903529
• LOTUS: LTS0190688
• wikiData: Q105241146