[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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-tetradecahydropicen-4a-yl] (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

Details

• Internal ID: 1137377c-9dbc-41a2-a46e-aa6fe903d1b9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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-tetradecahydropicen-4a-yl] (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)OC(=O)C9C(C(C(C(O9)CO)O)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)OC(=O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C53H86O22/c1-48(2)14-16-53(75-44(67)42-38(64)35(61)32(58)26(19-54)69-42)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-47-43(74-46-40(66)37(63)34(60)28(21-56)71-46)41(25(57)22-68-47)73-45-39(65)36(62)33(59)27(20-55)70-45/h8,24-43,45-47,54-66H,9-22H2,1-7H3/t24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43-,45+,46+,47+,50+,51-,52-,53+/m1/s1
• InChI Key: RPMSJSJMBRQBGH-XDLUCWPPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₂
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.56107437 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: 1.00

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	96.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.86%	95.17%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.12%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.51%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.19%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.35%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.76%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.75%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.94%	96.77%

Plants that contains it

• Guaiacum officinale

Cross-Links

• PubChem: 163092615
• LOTUS: LTS0074950
• wikiData: Q105242805