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

Details

• Internal ID: c1d5fdec-ad1f-4ecc-8d6c-5652e63b3d9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=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)C)(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O
• InChI: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(50)51)25(38)9-12-40(24,39)5)56-34-31(49)32(28(46)23(19-44)55-34)57-33-30(48)29(47)27(45)22(18-43)54-33/h7,21-34,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,38+,39+,40+,41-,42-/m0/s1
• InChI Key: OEQVPYGPIHCRPA-MWSHDVCJSA-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: 3.00

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	97.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.95%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.04%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.65%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.24%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.98%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.25%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.64%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.52%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.01%	97.36%

Plants that contains it

• Caryocar glabrum

Cross-Links

• PubChem: 102176279
• LOTUS: LTS0205002
• wikiData: Q105190466