(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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: a8a3eadc-ffb2-4e9f-b6ca-66a89007c77f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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)CO)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]([C@@]5(C)CO)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/C53H80O19/c1-12-25(3)44(64)71-41-42(72-45(65)26(4)13-2)53(24-55)29(20-48(41,6)7)28-14-15-32-49(8)18-17-33(50(9,23-54)31(49)16-19-51(32,10)52(28,11)21-34(53)67-27(5)56)68-47-38(61)39(37(60)40(70-47)43(62)63)69-46-36(59)35(58)30(57)22-66-46/h12-14,29-42,46-47,54-55,57-61H,15-24H2,1-11H3,(H,62,63)/b25-12?,26-13-/t29-,30-,31+,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42-,46-,47+,49-,50-,51+,52+,53-/m0/s1
• InChI Key: UVOJVXWIFCZIPY-TVXMOKNUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₀O₁₉
• Molecular Weight: 1021.20 g/mol
• Exact Mass: 1020.52938032 g/mol
• Topological Polar Surface Area (TPSA): 295.00 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	98.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.35%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.85%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.87%	91.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.60%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.03%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.90%	93.00%
CHEMBL5028	O14672	ADAM10	84.53%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.51%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.35%	95.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	82.07%	85.83%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.55%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.51%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 163191896
• LOTUS: LTS0223671
• wikiData: Q105280013