[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20R,21R)-4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

Details

• Internal ID: feaa7d1d-1ff8-4d62-bce3-f70325777a68
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20R,21R)-4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2O)OC(=O)C)OC(=O)C)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@@H]([C@@H]2O)OC(=O)C)OC(=O)C)C(=O)[C@@H]([C@]5([C@@]46[C@@H](O6)C[C@@H]5C7=COC=C7)C)OC(=O)C)C)O)C
• InChI: InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)29(48-18(5)39)25(27(32)42)46-16(3)37)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3/t20-,21+,22+,23+,25-,26+,27+,28+,29+,31+,32-,33+,34-,35+,36+/m1/s1
• InChI Key: OXBFKHGLLFOXPP-VVFIAUEWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₆O₁₄
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.28875614 g/mol
• Topological Polar Surface Area (TPSA): 198.00 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	99.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.01%	96.77%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.69%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.74%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.40%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	90.11%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.09%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.00%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.11%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.08%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.49%	93.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.81%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.12%	94.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.70%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.61%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.56%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.37%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.14%	96.47%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 162844908
• LOTUS: LTS0134430
• wikiData: Q105202470