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

Details

• Internal ID: a583bbe8-b98b-4ea2-b590-80fa49f946a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,4aR,6aS,6bR,9R,10R,11S,12aR)-3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C(C3(CCC2(CC1O)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C
• SMILES (Isomeric): C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC([C@H](C5)O)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
• InChI: InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19?,20-,21+,22?,23?,24-,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
• InChI Key: XARTTWLFBGJXMU-LGXXGBBLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₁
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.39791266 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 2.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.98%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.81%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.23%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.02%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.46%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.90%	95.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.25%	95.17%

Plants that contains it

• Luffa aegyptiaca

Cross-Links

• PubChem: 9986931
• NPASS: NPC117706