[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylpropanoate

Details

• Internal ID: e3c5e55b-cc3d-440c-abae-07f729bd13fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(C3CC(C4(C5C(=O)CC(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@]4([C@@H]5C(=O)C[C@H]([C@@]5(CC(=O)[C@@H]4[C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C
• InChI: InChI=1S/C34H44O12/c1-15(2)29(41)46-30-32(6)22-11-23(39)33(7)25-20(37)10-19(18-8-9-42-13-18)31(25,5)12-21(38)26(33)34(22,14-43-30)27(40)24(44-16(3)35)28(32)45-17(4)36/h8-9,13,15,19,22-28,30,39-40H,10-12,14H2,1-7H3/t19-,22-,23+,24+,25+,26-,27-,28+,30-,31-,32+,33-,34-/m0/s1
• InChI Key: FHGZDHGFOFYBJT-HZPRMLBDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₂
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.28327683 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 1.60

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.74%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.65%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.86%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	90.87%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.21%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.71%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.92%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.53%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.58%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	85.50%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.71%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.55%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.44%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.17%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.23%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.80%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.68%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.40%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	80.03%	94.73%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 162890544
• LOTUS: LTS0070648
• wikiData: Q104995253