[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate

Details

• Internal ID: cf9eff65-097a-4f6b-b40e-0e651b1b97e1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2C3C4(O3)C(CCC5(C4CC(=O)OC5C6=COC=C6)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
• SMILES (Isomeric): CC(C)C(=O)O[C@@H]1[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
• InChI: InChI=1S/C31H40O9/c1-15(2)27(35)39-25-22-23(34)30(6,18(28(25,3)4)12-20(32)36-7)17-8-10-29(5)19(31(17)26(22)40-31)13-21(33)38-24(29)16-9-11-37-14-16/h9,11,14-15,17-19,22,24-26H,8,10,12-13H2,1-7H3/t17-,18+,19-,22+,24+,25-,26-,29-,30-,31-/m1/s1
• InChI Key: NRXNVWXPDDCBRT-ABHDVKLGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₉
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.26723285 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 3.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.52%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.90%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	93.65%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.11%	92.62%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.78%	85.14%
CHEMBL299	P17252	Protein kinase C alpha	88.53%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.55%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL5028	O14672	ADAM10	83.64%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.25%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.39%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.23%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.91%	94.33%
CHEMBL2535	P11166	Glucose transporter	80.64%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.53%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 163007348
• LOTUS: LTS0216833
• wikiData: Q105184905