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

Details

• Internal ID: e3dbc3d1-deb0-4d8e-8fb0-91cbfba04053
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[9-acetyloxy-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C63H94O27/c1-26-37(69)40(72)43(75)54(81-26)87-47-42(74)39(71)32(24-65)84-56(47)88-48-45(77)46(86-55-44(76)41(73)38(70)31(23-64)83-55)49(52(78)79)89-57(48)85-36-18-19-60(7)33(59(36,5)6)17-20-61(8)34(60)16-15-29-30-21-58(3,4)50(90-53(80)28-13-11-10-12-14-28)51(82-27(2)67)63(30,25-66)35(68)22-62(29,61)9/h10-15,26,30-51,54-57,64-66,68-77H,16-25H2,1-9H3,(H,78,79)
• InChI Key: SYVYDXVXJKYVCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₄O₂₇
• Molecular Weight: 1283.40 g/mol
• Exact Mass: 1282.59824772 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: 1.30

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	98.56%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.64%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.99%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	93.74%	89.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	90.47%	91.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.19%	99.17%
CHEMBL5028	O14672	ADAM10	89.04%	97.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.22%	87.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.33%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.22%	96.21%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.89%	89.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.75%	91.07%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.18%	97.36%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.99%	81.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.93%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.69%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%

Plants that contains it

• Styrax officinalis

Cross-Links

• PubChem: 163073240
• LOTUS: LTS0208739
• wikiData: Q105263814