[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-acetyloxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate

Details

• Internal ID: 228753aa-9823-4eda-94a8-735cee8abec4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-acetyloxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OC1CCC2(C3CCC4C(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)OC(=O)C=CC7=CC=C(C=C7)OC(=O)C)OC(=O)C)OC(=O)C)C)(CC3=CCC2C1(C)C)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)OC(=O)/C=C/C7=CC=C(C=C7)OC(=O)C)OC(=O)C)OC(=O)C)C)(CC3=CC[C@H]2C1(C)C)C)C
• InChI: InChI=1S/C52H72O12/c1-30(53)59-36-16-12-34(13-17-36)14-21-44(57)63-38-29-58-47(46(62-33(4)56)45(38)61-32(3)55)64-43-24-27-52(11)40(49(43,7)8)22-25-50(9)28-35-15-19-39-48(5,6)42(60-31(2)54)23-26-51(39,10)37(35)18-20-41(50)52/h12-17,21,37-43,45-47H,18-20,22-29H2,1-11H3/b21-14+/t37-,38-,39-,40-,41-,42-,43-,45-,46+,47-,50-,51+,52-/m0/s1
• InChI Key: YDQIPILJJKOWCG-XZUFBIRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₂O₁₂
• Molecular Weight: 889.10 g/mol
• Exact Mass: 888.50237773 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 10.10

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	97.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.66%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	93.54%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.77%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.73%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.27%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.18%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.10%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.27%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.30%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.81%	92.62%
CHEMBL4208	P20618	Proteasome component C5	85.42%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.40%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.21%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.10%	94.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.61%	95.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.92%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.76%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.47%	85.31%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.44%	85.49%
CHEMBL325	Q13547	Histone deacetylase 1	80.27%	95.92%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.06%	92.88%

Plants that contains it

• Lycopodiella inundata

Cross-Links

• PubChem: 163186103
• LOTUS: LTS0078624
• wikiData: Q105346904