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

Details

• Internal ID: 10ac32ee-9208-4dbe-a855-ac909af1061f
• 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] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)CO
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO
• InChI: InChI=1S/C47H76O20/c1-42(19-50)10-12-47(41(61)67-40-36(60)33(57)30(54)25(17-49)64-40)13-11-45(4)21(22(47)14-42)6-7-28-43(2)15-23(52)37(44(3,20-51)27(43)8-9-46(28,45)5)66-38-34(58)31(55)26(18-62-38)65-39-35(59)32(56)29(53)24(16-48)63-39/h6,22-40,48-60H,7-20H2,1-5H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,42-,43-,44-,45+,46+,47-/m0/s1
• InChI Key: OKENHBHBMLRBFQ-JOQCNWNVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₂₀
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.49299481 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.20

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	99.12%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.40%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.02%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.95%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.32%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.80%	91.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.60%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.60%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.86%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.62%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	84.22%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.16%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.76%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.15%	96.61%
CHEMBL5028	O14672	ADAM10	82.04%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.71%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%

Plants that contains it

• Phytolacca acinosa

Cross-Links

• PubChem: 101613228
• LOTUS: LTS0201827
• wikiData: Q105193499