(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 76631c69-aba1-4aa4-a62a-40ae9a2cea60
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)OC(=O)C)CO)(C)C)OC(=O)C(=CC)C
• InChI: InChI=1S/C53H80O18/c1-13-25(3)44(63)70-41-42(71-45(64)26(4)14-2)53(24-54)29(21-48(41,6)7)28-15-16-32-50(10)19-18-33(49(8,9)31(50)17-20-51(32,11)52(28,12)22-34(53)66-27(5)55)67-47-38(60)39(37(59)40(69-47)43(61)62)68-46-36(58)35(57)30(56)23-65-46/h13-15,29-42,46-47,54,56-60H,16-24H2,1-12H3,(H,61,62)/b25-13?,26-14-/t29-,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42-,46-,47+,50-,51+,52+,53-/m0/s1
• InChI Key: KYEPMMYYOBDIEI-ODQYSIHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₀O₁₈
• Molecular Weight: 1005.20 g/mol
• Exact Mass: 1004.53446570 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 5.30

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.63%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.46%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.94%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.26%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.95%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.51%	93.00%
CHEMBL5028	O14672	ADAM10	84.14%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.87%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.19%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.63%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.20%	100.00%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 163191723
• LOTUS: LTS0130900
• wikiData: Q105147685