(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(Z,6R)-7-hydroxy-2-methyl-6-[(1R,3S,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 31fd5564-758f-42a4-9b91-50da4ad21e29
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(Z,6R)-7-hydroxy-2-methyl-6-[(1R,3S,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
• SMILES (Isomeric): C/C(=C/CC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@@H]2CC[C@H]5[C@@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)/CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)28(19-57)74-48/h7,25-49,55-69H,6,8-23H2,1-5H3/b24-7-/t25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,51+,52-,53-,54+/m0/s1
• InChI Key: LDXZNQGPXSJOLI-JJCBSMJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₂₃
• Molecular Weight: 1107.30 g/mol
• Exact Mass: 1106.58728911 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -0.40

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	97.80%	91.11%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	95.63%	97.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.85%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.93%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.05%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.19%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.42%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.14%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.99%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.55%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	84.98%	97.79%
CHEMBL220	P22303	Acetylcholinesterase	84.83%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.75%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.13%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.82%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.58%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.67%	93.04%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.95%	96.21%
CHEMBL1937	Q92769	Histone deacetylase 2	81.56%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	81.08%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.92%	86.33%
CHEMBL3784	Q09472	Histone acetyltransferase p300	80.24%	93.33%

Plants that contains it

• Passiflora quadrangularis

Cross-Links

• PubChem: 163192125
• LOTUS: LTS0211529
• wikiData: Q105150439