[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 5ddbd837-9099-41bf-8c48-f86dc8206154
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C53H86O23/c1-22-32(58)35(61)39(65)45(71-22)75-42-26(18-54)72-43(41(67)37(42)63)70-20-27-34(60)36(62)40(66)46(73-27)76-47(68)53-15-14-48(2,3)16-24(53)23-8-9-29-49(4)12-11-31(74-44-38(64)33(59)25(56)19-69-44)50(5,21-55)28(49)10-13-51(29,6)52(23,7)17-30(53)57/h8,22,24-46,54-67H,9-21H2,1-7H3
• InChI Key: RCCIGUCOKOWWHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₃
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.55598899 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -1.50

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	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.90%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.80%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.74%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.67%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.56%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.46%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.03%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.34%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	86.66%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.19%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.92%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	85.67%	94.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.61%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.97%	95.56%
CHEMBL5028	O14672	ADAM10	83.13%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.84%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.91%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.75%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	80.61%	92.50%

Plants that contains it

• Caulophyllum thalictroides

Cross-Links

• PubChem: 56657687
• LOTUS: LTS0228711
• wikiData: Q105233517