[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: cac564b5-bc82-4b3b-a018-56b90d073fcc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6=C(C5(CCC4C3(C)C)C)CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6=C(C5(CCC4C3(C)C)C)CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O)O)O
• InChI: InChI=1S/C53H86O21/c1-22-32(55)35(58)40(63)46(68-22)73-43-23(2)69-45(42(65)38(43)61)72-31-13-15-52(8)29(50(31,5)6)12-14-51(7)25-11-16-53(18-17-49(3,4)19-26(53)24(25)9-10-30(51)52)48(66)74-47-41(64)37(60)34(57)28(71-47)21-67-44-39(62)36(59)33(56)27(20-54)70-44/h22-23,26-47,54-65H,9-21H2,1-8H3
• InChI Key: YRXDRLPWHBEITI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₁
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.56615975 g/mol
• Topological Polar Surface Area (TPSA): 334.00 Ų
• XlogP: 0.50

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	98.02%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.20%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.39%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.91%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.75%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.61%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.65%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.27%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.52%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.22%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.74%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.46%	91.24%
CHEMBL1871	P10275	Androgen Receptor	82.18%	96.43%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.10%	95.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.96%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.56%	89.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.56%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.39%	86.92%

Plants that contains it

• Neonauclea sessilifolia

Cross-Links

• PubChem: 72800440
• LOTUS: LTS0037925
• wikiData: Q105353208