methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

Details

• Internal ID: a7d75928-7d84-4f85-b6aa-725ae4ad6ccd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(C(O9)CO)O)O)O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O
• InChI: InChI=1S/C54H88O22/c1-23-32(58)35(61)39(65)45(70-23)75-42-33(59)26(57)21-69-47(42)76-43-38(64)37(63)41(44(67)68-9)74-48(43)72-30-13-14-51(5)28(52(30,6)22-56)12-15-54(8)29(51)11-10-24-25-18-49(2,3)19-31(50(25,4)16-17-53(24,54)7)73-46-40(66)36(62)34(60)27(20-55)71-46/h10,23,25-43,45-48,55-66H,11-22H2,1-9H3/t23-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1
• InChI Key: CVEAWKAMZKJNOY-ZITARFHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₂
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1088.57672443 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: 1.20

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	98.35%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.45%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.93%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.34%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.79%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.72%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.39%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.21%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.76%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.97%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.77%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.70%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.58%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.44%	91.65%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.05%	93.00%
CHEMBL5028	O14672	ADAM10	81.80%	97.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.72%	87.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.81%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.25%	92.62%

Plants that contains it

• Phyllolobium chinense

Cross-Links

• PubChem: 101620732
• LOTUS: LTS0087092
• wikiData: Q104970689