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

Details

• Internal ID: 05fa4992-837b-4493-aaac-4e354b543eaf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(3S,4R,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC(=O)C6C(C(C(C(O6)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)OC(=O)[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)O)O)O)O
• InChI: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-35-31(50)27(46)26(45)22(18-43)54-35)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-34(52)32-29(48)28(47)30(49)33(51)56-32/h7,21-33,35,43-51H,8-19H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28+,29+,30-,31-,32+,33-,35+,38+,39+,40-,41-,42+/m1/s1
• InChI Key: WUIHLCFQAABZCT-UTPCKARASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₅
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.44017139 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 2.90

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	97.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.46%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.75%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.16%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.01%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.54%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.53%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.62%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.59%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.63%	96.77%
CHEMBL237	P41145	Kappa opioid receptor	80.56%	98.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.38%	99.17%

Plants that contains it

• Ilex rotunda

Cross-Links

• PubChem: 162931257
• LOTUS: LTS0068842
• wikiData: Q105313070