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

Details

• Internal ID: 81f25614-59a6-4539-926c-53f5f9f48371
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-2,9-bis(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)CO)(C)O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)CO)O
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@]([C@@H](CC5)CO)(C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O
• InChI: InChI=1S/C36H58O11/c1-31-11-10-24(40)32(2,18-39)22(31)9-12-34(4)23(31)7-6-20-28-35(5,45)19(16-37)8-13-36(28,15-14-33(20,34)3)30(44)47-29-27(43)26(42)25(41)21(17-38)46-29/h6,19,21-29,37-43,45H,7-18H2,1-5H3/t19-,21+,22+,23+,24-,25+,26-,27+,28+,29-,31-,32-,33+,34+,35+,36-/m0/s1
• InChI Key: XLDFYUGHNCPUBT-NIQYBHILSA-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: 2.80

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	94.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.59%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.48%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.61%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.04%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	86.25%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.96%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.79%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.23%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.91%	94.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.40%	95.50%

Plants that contains it

• Ilex rotunda

Cross-Links

• PubChem: 101641690
• LOTUS: LTS0072457
• wikiData: Q105329891