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

Details

• Internal ID: 8d85d195-bcc1-48cd-83c0-ae1327a4b64c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CC(C(C(C7C(CC6(C5(CC4O)C)C)O)(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CC(C(C(C7C(CC6(C5(CC4O)C)C)O)(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
• InChI: InChI=1S/C57H92O28/c1-22-39(81-45-38(72)40(28(64)18-76-45)82-49-43(73)56(75,20-60)21-78-49)35(69)37(71)46(79-22)83-41-32(66)27(63)17-77-48(41)85-50(74)57-11-10-51(2,3)12-24(57)23-8-9-30-52(4)13-26(62)44(84-47-36(70)34(68)33(67)29(16-58)80-47)53(5,19-59)42(52)25(61)14-55(30,7)54(23,6)15-31(57)65/h8,22,24-49,58-73,75H,9-21H2,1-7H3
• InChI Key: KGASGDAHIPOLIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₈
• Molecular Weight: 1225.30 g/mol
• Exact Mass: 1224.57751227 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: -3.80

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	98.95%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.72%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.69%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.65%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.38%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.96%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.38%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.14%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.02%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.92%	96.61%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.85%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.70%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.82%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.57%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.40%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.67%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.92%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.29%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.12%	95.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.92%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	80.04%	94.73%

Plants that contains it

• Diploknema butyracea

Cross-Links

• PubChem: 75111062
• LOTUS: LTS0235807
• wikiData: Q105140654