(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-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: 4b93e064-55e2-48eb-8a3b-4b476b83a8d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-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(C(C2O)O)C)C)(C)C(=O)OC)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@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)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)O)O)CO)(C)C)OC(=O)C(=CC)C
• InChI: InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12?,24-13-/t26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37-,38+,39-,40-,44-,45+,48+,49+,50-,51-,52-/m0/s1
• InChI Key: VXQCKKNUNHNYPF-LRXYKJAVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₈O₂₀
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.50864487 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 3.40

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	99.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.24%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.78%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.39%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.54%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.38%	94.33%
CHEMBL2581	P07339	Cathepsin D	86.65%	98.95%
CHEMBL5028	O14672	ADAM10	84.79%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.77%	97.14%
CHEMBL4208	P20618	Proteasome component C5	84.66%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.05%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.80%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.42%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.05%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%
CHEMBL1871	P10275	Androgen Receptor	80.78%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	80.37%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.18%	93.00%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 163189940
• LOTUS: LTS0148399
• wikiData: Q105298689