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

Details

• Internal ID: 14489d7e-420f-4b22-8f9f-ae68c20dd05c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC)O)O)O
• InChI: InChI=1S/C37H58O12/c1-18-10-13-37(31(45)49-29-26(41)25(40)24(39)21(48-29)17-47-7)15-14-33(3)19(27(37)36(18,6)46)8-9-22-32(2)16-20(38)28(42)35(5,30(43)44)23(32)11-12-34(22,33)4/h8,18,20-29,38-42,46H,9-17H2,1-7H3,(H,43,44)/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,32-,33-,34-,35-,36-,37+/m1/s1
• InChI Key: XEUKDBBIRQPYCL-DULWLVQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₂
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.39282728 g/mol
• Topological Polar Surface Area (TPSA): 203.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.39%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.35%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	88.29%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.75%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.65%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.03%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.44%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.66%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.93%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.92%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.67%	91.07%

Plants that contains it

• Rubus pileatus

Cross-Links

• PubChem: 102076540
• LOTUS: LTS0087245
• wikiData: Q105326659