[6-[2-[(22-Acetyloxy-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4,5-dihydroxy-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 49f87b56-552c-4abe-86b3-698a85a4691f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[2-[(22-acetyloxy-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4,5-dihydroxy-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OC1C(C(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)COC8CC(C(C(C8O)O)O)CO)O)O)OC9C(C(C(C(O9)COC(=O)C=CC1=CC=C(C=C1)O)O)O)O)C)C)OC3=O)C)O)(C)C)O
• SMILES (Isomeric): CC(=O)OC1C(C(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)COC8CC(C(C(C8O)O)O)CO)O)O)OC9C(C(C(C(O9)COC(=O)C=CC1=CC=C(C=C1)O)O)O)O)C)C)OC3=O)C)O)(C)C)O
• InChI: InChI=1S/C60H88O23/c1-27(62)78-50-49(74)54(2,3)22-36-59-20-16-35-56(6)18-17-38(55(4,5)34(56)15-19-57(35,7)58(59,8)23-37(64)60(36,50)53(75)83-59)81-52-48(46(72)43(69)32(80-52)25-76-31-21-29(24-61)40(66)44(70)41(31)67)82-51-47(73)45(71)42(68)33(79-51)26-77-39(65)14-11-28-9-12-30(63)13-10-28/h9-14,29,31-38,40-52,61,63-64,66-74H,15-26H2,1-8H3
• InChI Key: WIZIVDYMGITFQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₈₈O₂₃
• Molecular Weight: 1177.30 g/mol
• Exact Mass: 1176.57163905 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 1.90

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	99.25%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.19%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.55%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.25%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.90%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	94.17%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	91.34%	94.75%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	90.95%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.43%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.94%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.51%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.65%	97.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.52%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.30%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.82%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 163060977
• LOTUS: LTS0258483
• wikiData: Q105306609