[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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: d71dbe58-4167-4b9f-b85b-c50d99e2e640
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)O)CO)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
• InChI: InChI=1S/C80H128O39/c1-12-76(8,104)19-13-14-33(25-81)65(102)113-45-24-80(73(103)119-72-64(55(96)49(90)38(27-83)111-72)118-70-60(101)62(116-69-59(100)52(93)48(89)37(26-82)109-69)61(32(3)108-70)115-68-57(98)50(91)39(28-84)110-68)35(22-74(45,4)5)34-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(34,11)23-43(80)86)114-67-58(99)53(94)51(92)40(112-67)30-106-71-63(54(95)46(87)31(2)107-71)117-66-56(97)47(88)36(85)29-105-66/h12,14-15,31-32,35-64,66-72,81-101,104H,1,13,16-30H2,2-11H3/b33-14+/t31-,32+,35+,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61+,62+,63-,64-,66+,67+,68+,69+,70+,71-,72+,76-,77+,78-,79-,80-/m1/s1
• InChI Key: XWOLPEBCTZRWEQ-WGNTYWKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₂₈O₃₉
• Molecular Weight: 1713.80 g/mol
• Exact Mass: 1712.8032742 g/mol
• Topological Polar Surface Area (TPSA): 618.00 Ų
• XlogP: -3.70

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	99.06%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.13%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.47%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.85%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	92.51%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.65%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.10%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.04%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.93%	95.93%
CHEMBL5028	O14672	ADAM10	89.92%	97.50%
CHEMBL233	P35372	Mu opioid receptor	89.92%	97.93%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.87%	85.31%
CHEMBL1871	P10275	Androgen Receptor	88.34%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.32%	96.61%
CHEMBL325	Q13547	Histone deacetylase 1	86.77%	95.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.41%	96.90%
CHEMBL2581	P07339	Cathepsin D	85.74%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.89%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.80%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.33%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.03%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.71%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.69%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	82.25%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.79%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.78%	91.24%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.76%	83.57%
CHEMBL4581	P52732	Kinesin-like protein 1	80.48%	93.18%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.41%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.18%	94.33%

Plants that contains it

• Archidendron lucidum

Cross-Links

• PubChem: 163038774
• LOTUS: LTS0196495
• wikiData: Q105343675