(2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,7S,10R,11R,15S,19S,20S,21S,23R)-7-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: fc789251-3277-4f3d-abc8-e62de7da8f4e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,7S,10R,11R,15S,19S,20S,21S,23R)-7-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C6C(C2(C(C1)OC7C(C(C(C(O7)CO)O)O)O)CO)O6)C)C)(C)C)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@@H]5[C@@H](O5)[C@@]6([C@H]4CC(C[C@@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)CO)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C58H94O27/c1-53(2)14-23-22-8-9-30-55(5)12-11-31(54(3,4)29(55)10-13-56(30,6)57(22,7)46-47(85-46)58(23,21-62)32(15-53)82-49-42(73)38(69)34(65)25(16-59)77-49)81-51-44(84-50-43(74)39(70)35(66)26(17-60)78-50)37(68)28(20-76-51)80-52-45(40(71)36(67)27(18-61)79-52)83-48-41(72)33(64)24(63)19-75-48/h8,23-52,59-74H,9-21H2,1-7H3/t23-,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,51-,52-,55-,56+,57-,58+/m0/s1
• InChI Key: GURURAVVAZCHBN-JJFYYJCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₇
• Molecular Weight: 1223.30 g/mol
• Exact Mass: 1222.59824772 g/mol
• Topological Polar Surface Area (TPSA): 429.00 Ų
• XlogP: -2.60

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	93.36%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.01%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.34%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.76%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.41%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.09%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.23%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.19%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.89%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.96%	97.36%
CHEMBL4208	P20618	Proteasome component C5	83.69%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.04%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	82.82%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.05%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.24%	97.14%
CHEMBL1871	P10275	Androgen Receptor	80.30%	96.43%

Plants that contains it

• Lysimachia capillipes

Cross-Links

• PubChem: 101414985
• LOTUS: LTS0259989
• wikiData: Q105020397