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

Details

• Internal ID: 106862ea-8823-41d2-88f5-75121a9bb977
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)OC7C(C(C(C(O7)CO)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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-33(30(48)29(47)32(56-36)34(50)53-8)57-35-31(49)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23+,24-,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,40-,41+,42+,43-/m0/s1
• InChI Key: LVKXCIPLRWSMDA-CSQPRREXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₈O₁₄
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.46090684 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 4.90

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	97.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.10%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.66%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.38%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.00%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.43%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.76%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.54%	92.50%
CHEMBL2581	P07339	Cathepsin D	82.34%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.28%	97.36%
CHEMBL5028	O14672	ADAM10	80.61%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.37%	96.77%

Plants that contains it

• Aralia armata

Cross-Links

• PubChem: 162979098
• LOTUS: LTS0224840
• wikiData: Q105157899