[3-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 125de1a6-92b4-4bee-a1e6-318000715e32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(C(C7)OC(=O)C(C)CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(C(C7)OC(=O)C(C)CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
• InChI: InChI=1S/C96H154O43/c1-17-91(12,121)27-19-21-41(4)79(119)133-73-43(6)126-85(71(116)66(73)111)139-92(13,18-2)28-20-22-40(3)78(118)131-55-34-96(88(120)138-87-77(65(110)59(104)49(36-98)129-87)137-84-72(117)75(135-83-70(115)62(107)58(103)48(35-97)127-83)74(44(7)125-84)134-82-68(113)60(105)50(37-99)128-82)32-31-94(15)45(46(96)33-89(55,8)9)23-24-53-93(14)29-26-54(90(10,11)52(93)25-30-95(53,94)16)132-81-69(114)63(108)61(106)51(130-81)39-123-86-76(64(109)56(101)42(5)124-86)136-80-67(112)57(102)47(100)38-122-80/h17-18,21,23,40,42-44,46-77,80-87,97-117,121H,1-2,19-20,22,24-39H2,3-16H3
• InChI Key: YOHZLVCPJGMXDC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₆H₁₅₄O₄₃
• Molecular Weight: 1996.20 g/mol
• Exact Mass: 1995.9897384 g/mol
• Topological Polar Surface Area (TPSA): 662.00 Ų
• XlogP: -0.60

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	99.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.41%	97.36%
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.54%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.75%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.76%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.57%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	92.38%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.80%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	90.63%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.21%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.93%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.91%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL5028	O14672	ADAM10	88.71%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.58%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.31%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.72%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.48%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.17%	85.31%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.11%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.62%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.05%	92.50%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	84.04%	87.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.04%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.34%	96.43%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	83.15%	93.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.02%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.11%	95.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.81%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.22%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.79%	100.00%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.46%	98.57%

Plants that contains it

• Albizia procera

Cross-Links

• PubChem: 85176233
• LOTUS: LTS0096364
• wikiData: Q105351328