[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-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: 1c09701d-0de8-4342-83f2-59942c4e3378
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-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): CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C)COC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)O)O
• SMILES (Isomeric): CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
• InChI: InChI=1S/C64H103NO31/c1-25(68)65-36-40(75)39(74)32(22-88-52-43(78)45(29(70)20-85-52)93-53-42(77)37(72)28(69)19-86-53)91-51(36)92-35-12-13-60(6)33(59(35,4)5)11-14-61(7)34(60)10-9-26-27-17-58(2,3)15-16-64(27,49(81)48(80)62(26,61)8)57(83)96-55-47(41(76)38(73)31(18-66)90-55)95-54-44(79)46(30(71)21-87-54)94-56-50(82)63(84,23-67)24-89-56/h9,27-56,66-67,69-82,84H,10-24H2,1-8H3,(H,65,68)/t27-,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-,53-,54-,55-,56-,60-,61+,62-,63+,64+/m0/s1
• InChI Key: ZWPURSUQQPCGDD-GVBOYDAOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₃NO₃₁
• Molecular Weight: 1382.50 g/mol
• Exact Mass: 1381.6514055 g/mol
• Topological Polar Surface Area (TPSA): 501.00 Ų
• XlogP: -3.90

Synonyms

• RefChem:930706
• ((2S,3R,4S,5S,6R)-3-((2S,3R,4S,5R)-4-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-3,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl) (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4R,5S,6R)-3-acetamido-6-(((2S,3R,4S,5S)-3,5-dihydroxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxymethyl)-4,5-dihydroxyoxan-2-yl)oxy-5,6-dihydroxy-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

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	99.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.68%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.53%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	92.32%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.11%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.94%	95.50%
CHEMBL2581	P07339	Cathepsin D	89.32%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.17%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.18%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.14%	100.00%
CHEMBL5028	O14672	ADAM10	86.39%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.48%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	85.05%	92.50%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	84.94%	94.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.86%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.42%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.87%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.14%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.08%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	83.05%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	83.04%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.71%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.40%	97.36%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.00%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.90%	91.07%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.82%	95.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.66%	86.92%
CHEMBL340	P08684	Cytochrome P450 3A4	81.45%	91.19%
CHEMBL4581	P52732	Kinesin-like protein 1	81.40%	93.18%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.06%	91.24%

Plants that contains it

• Entada rheedii

Cross-Links

• PubChem: 45103729
• LOTUS: LTS0127197
• wikiData: Q105385140