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

Details

• Internal ID: 199f8049-1b3e-4cdc-ba3a-5b03a0186f0a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)OC3C(OC(C(C3O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)CO)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)CO)CO)O)O)O
• InChI: InChI=1S/C59H96O27/c1-24-34(65)37(68)41(72)48(78-24)83-45-29(20-61)80-50(43(74)39(45)70)84-46-30(21-62)81-51(44(75)40(46)71)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-63)31(55)10-13-58(32,7)57(25,6)15-17-59)82-52-47(35(66)27(64)22-77-52)85-49-42(73)38(69)36(67)28(19-60)79-49/h8,24,26-52,60-75H,9-23H2,1-7H3
• InChI Key: DVMBSWZZQXHXMH-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: -2.50

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	98.01%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.29%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.15%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.13%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.88%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.31%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.96%	86.92%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.22%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.49%	91.07%
CHEMBL5028	O14672	ADAM10	80.73%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Fatsia japonica
• Pulsatilla campanella

Cross-Links

• PubChem: 13878158
• LOTUS: LTS0225821
• wikiData: Q104990209