6-[[8a-[5-Acetyloxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxycarbonyl-4-carboxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 7e1f232f-92a6-430a-ac12-cf0ce79f600e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-[5-acetyloxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxycarbonyl-4-carboxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(CC4(C(C3(C)C(=O)O)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)C)OC(=O)C)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)C)C)C)O)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(CC4(C(C3(C)C(=O)O)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)C)OC(=O)C)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)C)C)C)O)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C62H96O30/c1-21-32(66)35(69)40(74)50(82-21)88-45-39(73)38(72)44(49(77)78)87-53(45)91-48-28(64)19-58(8)29-13-12-26-27-18-57(6,7)16-17-62(27,31(65)20-60(26,10)59(29,9)15-14-30(58)61(48,11)55(79)80)56(81)92-54-47(90-52-42(76)37(71)34(68)23(3)84-52)46(43(24(4)85-54)86-25(5)63)89-51-41(75)36(70)33(67)22(2)83-51/h12,21-24,27-48,50-54,64-76H,13-20H2,1-11H3,(H,77,78)(H,79,80)
• InChI Key: GDMHQAWNMFIIFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₆O₃₀
• Molecular Weight: 1321.40 g/mol
• Exact Mass: 1320.59864164 g/mol
• Topological Polar Surface Area (TPSA): 473.00 Ų
• XlogP: -0.80

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	98.65%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.83%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.01%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.91%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.86%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.46%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	85.26%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.17%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.06%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.45%	94.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.21%	87.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.03%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.90%	99.23%
CHEMBL2820	P03951	Coagulation factor XI	82.54%	95.29%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.14%	94.00%
CHEMBL5028	O14672	ADAM10	81.51%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.45%	92.62%

Plants that contains it

• Herniaria fontanesii

Cross-Links

• PubChem: 162886550
• LOTUS: LTS0071456
• wikiData: Q105006807