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

Details

• Internal ID: 044f73f2-ee6c-4e9d-ac95-07af546aa42d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8,9-diacetyloxy-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5,6-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(CC(C(O7)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(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(CC(C(O7)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/C61H92O28/c1-11-25(2)50(77)88-47-48(81-27(4)66)61(24-64)29(19-56(47,5)6)28-12-13-35-57(7)16-15-36(58(8,23-63)34(57)14-17-59(35,9)60(28,10)20-37(61)80-26(3)65)84-55-46(87-54-42(73)40(71)39(70)33(21-62)83-54)44(43(74)45(86-55)49(75)76)85-52-32(18-30(67)51(78)89-52)82-53-41(72)38(69)31(68)22-79-53/h11-12,23,29-48,51-55,62,64,67-74,78H,13-22,24H2,1-10H3,(H,75,76)
• InChI Key: POLIEQFQHAZUFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₂O₂₈
• Molecular Weight: 1273.40 g/mol
• Exact Mass: 1272.57751227 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: 0.10

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	98.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.29%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.63%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.76%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.12%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.82%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.58%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.17%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.11%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.07%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.74%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.74%	95.50%
CHEMBL5028	O14672	ADAM10	84.32%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.30%	94.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.08%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.60%	96.77%
CHEMBL4302	P08183	P-glycoprotein 1	83.01%	92.98%
CHEMBL5255	O00206	Toll-like receptor 4	82.98%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.49%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.30%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	81.70%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.36%	97.25%
CHEMBL4208	P20618	Proteasome component C5	80.85%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.51%	96.90%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 162969087
• LOTUS: LTS0069672
• wikiData: Q105212497