(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-10-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8,9-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 6c856bd7-552d-4611-a11f-a5790cbe1f18
• 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,8S,8aR,9R,10R,12aS,14aR,14bR)-10-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8,9-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)C6C1(C(C(C(C6)(C)C)O)OC(=O)C(=CC)C)CO)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)[C@H]6[C@@]1([C@H]([C@@H](C(C6)(C)C)O)OC(=O)/C(=C/C)/C)CO)C
• InChI: InChI=1S/C46H70O14/c1-11-23(3)38(55)57-30-20-45(10)25(26-19-41(5,6)35(52)36(46(26,30)22-48)60-39(56)24(4)12-2)13-14-28-42(7)17-16-29(43(8,21-47)27(42)15-18-44(28,45)9)58-40-33(51)31(49)32(50)34(59-40)37(53)54/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1
• InChI Key: OCCMPYKWUWDPDP-ZIDNNZLZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₄
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.47655690 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 5.10

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	95.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.38%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.70%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	88.90%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.82%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.79%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.77%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%
CHEMBL5028	O14672	ADAM10	81.28%	97.50%

Plants that contains it

• Gymnema sylvestre

Cross-Links

• PubChem: 162932755
• LOTUS: LTS0097324
• wikiData: Q105189298