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

Details

• Internal ID: b72693d7-0533-47dd-8cd2-d7df7437bc8a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-2,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C(=O)O)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(=O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C42H66O15/c1-37(2)13-14-41(36(53)57-34-32(50)30(48)28(46)23(19-44)55-34)15-16-42(35(51)52)20(21(41)17-37)7-8-25-39(5)11-10-26(38(3,4)24(39)9-12-40(25,42)6)56-33-31(49)29(47)27(45)22(18-43)54-33/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24-,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,39-,40+,41-,42+/m0/s1
• InChI Key: QRIIXBCGYZUHEZ-FCSGQQAASA-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: 2.60

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	96.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.20%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.76%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.04%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.80%	96.21%
CHEMBL221	P23219	Cyclooxygenase-1	86.41%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.14%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.49%	97.36%
CHEMBL2581	P07339	Cathepsin D	82.89%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.70%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.78%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.33%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%

Plants that contains it

• Mussaenda pubescens

Cross-Links

• PubChem: 101921683
• LOTUS: LTS0183078
• wikiData: Q105226366