[(1S,3S,4R,5S,6S,8S,10S,16S,23S,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: a8270cf6-8b16-4237-8597-1bd07d742b02
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(1S,3S,4R,5S,6S,8S,10S,16S,23S,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CCCC1CCCCCC(C(=O)CCC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C
• SMILES (Isomeric): CCC[C@H]1CCCCC[C@@H](C(=O)CCC(=O)OC[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@@H]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C\C)/C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C
• InChI: InChI=1S/C44H60O17/c1-7-15-30-18-13-10-14-19-32(55-27(5)45)31(47)21-23-34(48)53-24-33-39(59-35(49)22-20-29-16-11-9-12-17-29)40(60-42(52)25(3)8-2)37(51)43(58-33)61-41-36(50)38(56-28(6)46)26(4)54-44(41)57-30/h8-9,11-12,16-17,20,22,26,30,32-33,36-41,43-44,50-51H,7,10,13-15,18-19,21,23-24H2,1-6H3/b22-20+,25-8-/t26-,30-,32-,33-,36+,37+,38+,39+,40+,41-,43-,44+/m0/s1
• InChI Key: RGCFRCYTLQGODZ-RXAQKUPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₀O₁₇
• Molecular Weight: 860.90 g/mol
• Exact Mass: 860.38305044 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 4.60

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
CHEMBL2581	P07339	Cathepsin D	98.81%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.03%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.91%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.72%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.51%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.90%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.92%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	87.49%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.55%	93.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.11%	83.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.51%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.46%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%

Plants that contains it

• Ipomoea squamosa

Cross-Links

• PubChem: 102397823
• LOTUS: LTS0235298
• wikiData: Q105235763