6-[[9-Acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 7e618413-18af-426f-8f65-da4e12405412
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(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)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
• InChI: InChI=1S/C59H92O27/c1-11-23(2)49(76)86-46-47(78-24(3)63)59(22-62)26(18-54(46,4)5)25-12-13-31-56(8)16-15-32(55(6,7)30(56)14-17-57(31,9)58(25,10)44(72)45(59)73)81-53-43(85-52-39(71)36(68)34(66)28(19-60)79-52)41(82-50-37(69)33(65)27(64)21-77-50)40(42(84-53)48(74)75)83-51-38(70)35(67)29(20-61)80-51/h11-12,26-47,50-53,60-62,64-73H,13-22H2,1-10H3,(H,74,75)
• InChI Key: NWIUXSBIWYLBIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₂O₂₇
• Molecular Weight: 1233.30 g/mol
• Exact Mass: 1232.58259765 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: 0.00

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	99.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.95%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.07%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.74%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.79%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.44%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.16%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.12%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.75%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.80%	95.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.49%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.41%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.62%	91.65%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.36%	96.77%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.21%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.09%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	80.76%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.01%	97.25%

Plants that contains it

• Pittosporum tobira

Cross-Links

• PubChem: 85316325
• LOTUS: LTS0174678
• wikiData: Q105186630