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

Details

• Internal ID: 904c3993-1363-4b04-a8a2-dd984cd8fff5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(C(C(C7(C6CC(CC7OC(=O)C=C(C)C)(C)C)CO)O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(C(C(C7(C6CC(CC7OC(=O)C=C(C)C)(C)C)CO)O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C53H84O21/c1-22(2)17-31(56)70-30-19-48(4,5)18-25-24-11-12-28-50(8)15-14-29(49(6,7)27(50)13-16-51(28,9)52(24,10)42(64)43(65)53(25,30)21-55)71-47-40(73-46-37(62)35(60)33(58)26(20-54)69-46)38(63)39(41(74-47)44(66)67)72-45-36(61)34(59)32(57)23(3)68-45/h11,17,23,25-30,32-43,45-47,54-55,57-65H,12-16,18-21H2,1-10H3,(H,66,67)
• InChI Key: ITGOZFMAZGVHMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₁
• Molecular Weight: 1057.20 g/mol
• Exact Mass: 1056.55050968 g/mol
• Topological Polar Surface Area (TPSA): 342.00 Ų
• XlogP: 2.30

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.86%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.80%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.14%	97.36%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.91%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.15%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL5028	O14672	ADAM10	83.76%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.60%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.59%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.58%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.21%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.11%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.18%	92.50%

Plants that contains it

• Eryngium campestre

Cross-Links

• PubChem: 73047283
• LOTUS: LTS0209442
• wikiData: Q105120025