(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: cec63d75-f733-4e00-b7da-ccac3b352086
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)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)O)O)O
• InChI: InChI=1S/C48H80O18/c1-22-31(54)34(57)37(66-42-38(35(58)33(56)27(18-49)63-42)65-40-36(59)32(55)25(52)19-61-40)41(62-22)64-30-10-11-44(4)28(45(30,5)20-50)9-12-46(6)39(44)26(60-8)15-23-24-16-43(2,3)13-14-48(24,21-51)29(53)17-47(23,46)7/h15,22,24-42,49-59H,9-14,16-21H2,1-8H3/t22-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
• InChI Key: OCRSGUCOADYWMQ-SOEGQILYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₈
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.53446570 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: 0.90

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	97.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.80%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.19%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.09%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.09%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.79%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.34%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.79%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.49%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.93%	97.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.89%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.39%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.07%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.80%	96.61%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.73%	92.78%

Plants that contains it

• Bupleurum rotundifolium

Cross-Links

• PubChem: 16097917
• LOTUS: LTS0073555
• wikiData: Q105189531