[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-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: ecef7421-af37-4c8e-84c3-d6eb5971d5a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-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)OC(=O)C34CC(C(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)C)(C)C)OC(=O)C(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)C)OC1C(C(C(CO1)O)O)O)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)OC(=O)[C@]34C[C@@H](C(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@@H]4O)C)C)(C)C)O[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[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C)(C)C)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C80H128O39/c1-12-76(8,119-70-62(102)55(95)50(90)38(26-82)111-70)19-13-14-31(2)65(103)114-45-24-80(73(104)118-72-64(117-69-59(99)48(88)36(84)28-106-69)57(97)52(92)40(113-72)29-107-66-60(100)53(93)46(86)32(3)109-66)34(22-74(45,4)5)33-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(33,11)23-43(80)85)115-71-63(116-68-58(98)47(87)35(83)27-105-68)56(96)51(91)39(112-71)30-108-67-61(101)54(94)49(89)37(25-81)110-67/h12,14-15,32,34-64,66-72,81-102H,1,13,16-30H2,2-11H3/b31-14+/t32-,34-,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+/m0/s1
• InChI Key: NQFDXSJMRYGDAA-DWEOZTDRSA-N
• Popularity: 1 reference 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: -4.10

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	99.58%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	96.65%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.04%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.49%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.39%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.34%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.79%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL325	Q13547	Histone deacetylase 1	88.17%	95.92%
CHEMBL3401	O75469	Pregnane X receptor	88.09%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.74%	96.90%
CHEMBL5028	O14672	ADAM10	86.47%	97.50%
CHEMBL1871	P10275	Androgen Receptor	86.25%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	86.17%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.81%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.71%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.93%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.81%	94.45%
CHEMBL5957	P21589	5'-nucleotidase	83.42%	97.78%
CHEMBL5255	O00206	Toll-like receptor 4	82.91%	92.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.90%	89.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.88%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.05%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.09%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.61%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.44%	97.14%

Plants that contains it

• Acacia auriculiformis

Cross-Links

• PubChem: 102094666
• LOTUS: LTS0083309
• wikiData: Q105183753