[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-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-carboxylate

Details

• Internal ID: 6e4f9b45-2858-4d7d-8b52-296b603e1ab8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-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-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
• InChI: InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-45(75)41(71)37(67)30(82-51)23-78-48-43(73)39(69)35(65)27(19-60)79-48)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)83-52-47(85-49-42(72)34(64)26(63)22-77-49)46(38(68)29(21-62)81-52)84-50-44(74)40(70)36(66)28(20-61)80-50/h8,25-52,60-75H,9-23H2,1-7H3
• InChI Key: UMSNGCBEKSFECU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₇
• Molecular Weight: 1237.40 g/mol
• Exact Mass: 1236.61389778 g/mol
• Topological Polar Surface Area (TPSA): 433.00 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	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.14%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.80%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.76%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.14%	95.17%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	88.21%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	87.02%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.76%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.72%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.43%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.94%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.68%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.11%	97.36%

Plants that contains it

• Aralia chinensis
• Aralia decaisneana

Cross-Links

• PubChem: 162932010
• LOTUS: LTS0041289
• wikiData: Q105275717