[(1R,2S,3R,6S,7R,8R,9R,11R,13R,14R,15R,17R,18S,19S,20R,22S)-3,8,18-triacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,19-dihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate

Details

• Internal ID: 17ef0f97-6004-4dc8-b337-9006c274d9a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1R,2S,3R,6S,7R,8R,9R,11R,13R,14R,15R,17R,18S,19S,20R,22S)-3,8,18-triacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,19-dihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)OC(=O)C)(C45C16C78CC7(C(C4OC(O5)(O6)C)OC(=O)C)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
• SMILES (Isomeric): CC(C)C(=O)O[C@@H]1[C@]2([C@H]([C@@]3(C[C@]2([C@@]([C@H]3[C@H](C(=O)OC)OC(=O)C)([C@]45[C@@]16[C@@]78C[C@]7([C@H]([C@H]4O[C@](O5)(O6)C)OC(=O)C)[C@@H](OC(=O)[C@@H]8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
• InChI: InChI=1S/C41H48O20/c1-16(2)28(46)58-32-39(50)31(56-20(6)45)33(7)14-38(39,49)34(8,23(33)22(29(47)51-10)53-17(3)42)40-26-25(54-18(4)43)36-15-37(36,41(32,40)61-35(9,59-26)60-40)27(55-19(5)44)30(48)57-24(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,49-50H,14-15H2,1-10H3/t22-,23+,24+,25+,26-,27+,31+,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+/m1/s1
• InChI Key: GKWHCQAFBYRUIH-VBLJBGDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈O₂₀
• Molecular Weight: 860.80 g/mol
• Exact Mass: 860.27389392 g/mol
• Topological Polar Surface Area (TPSA): 265.00 Ų
• XlogP: 0.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.74%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.26%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.31%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.77%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.63%	97.79%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.50%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.57%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.27%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	84.21%	94.73%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.00%	92.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.57%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.36%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.63%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.43%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.18%	95.71%

Plants that contains it

• Chukrasia tabularis

Cross-Links

• PubChem: 163064382
• LOTUS: LTS0229583
• wikiData: Q105010404