[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19S,21R)-21-acetyloxy-6-(furan-3-yl)-12,19-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: 93c3c270-e159-40da-aba1-734719989b2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19S,21R)-21-acetyloxy-6-(furan-3-yl)-12,19-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(CC2OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)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[C@H]2OC(=O)C)O)C(=O)C[C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)C)O)C
• InChI: InChI=1S/C32H42O10/c1-15(2)26(37)41-27-29(5)20-10-21(35)30(6)25(31(20,14-39-27)22(36)11-23(29)40-16(3)33)19(34)12-28(4)18(17-7-8-38-13-17)9-24-32(28,30)42-24/h7-8,13,15,18,20-25,27,35-36H,9-12,14H2,1-6H3/t18-,20-,21+,22-,23+,24+,25-,27+,28-,29+,30+,31+,32+/m0/s1
• InChI Key: LYPRXGBHIMCFLS-QNXJDRAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₀
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.27779753 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 2.30

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	98.75%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.29%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.69%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.77%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.26%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.16%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.41%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.29%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.29%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.42%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.51%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.83%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.82%	97.28%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.57%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.84%	93.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.20%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.05%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.87%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.44%	82.69%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163193224
• LOTUS: LTS0221739
• wikiData: Q105159479