methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,18-triacetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15-tetramethyl-8-[(2R)-2-methylbutanoyl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate

Details

• Internal ID: 8dc5bde8-2ce4-434b-8843-0e3b276d4c86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,18-triacetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15-tetramethyl-8-[(2R)-2-methylbutanoyl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2C3(C(CC(C2(C45C1(C(CC4O5)C6=COC=C6)C)C)OC(=O)C)C(C(CC3OC(=O)C)O)(C)C(=O)OC)C)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@@H]2[C@@]3([C@@H](C[C@H]([C@]2([C@]45[C@@]1([C@@H](C[C@H]4O5)C6=COC=C6)C)C)OC(=O)C)[C@]([C@@H](C[C@@H]3OC(=O)C)O)(C)C(=O)OC)C)OC(=O)C
• InChI: InChI=1S/C38H52O13/c1-11-18(2)32(43)50-31-29(49-21(5)41)30-35(7)24(34(6,33(44)45-10)25(42)16-26(35)47-19(3)39)15-27(48-20(4)40)37(30,9)38-28(51-38)14-23(36(31,38)8)22-12-13-46-17-22/h12-13,17-18,23-31,42H,11,14-16H2,1-10H3/t18-,23+,24+,25-,26+,27-,28-,29-,30-,31+,34+,35-,36-,37-,38-/m1/s1
• InChI Key: UAYNGGCQOLGBJR-MLKFIQGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₁₃
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.34079171 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 4.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.30%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.36%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.97%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.66%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	89.55%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.17%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.25%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	88.23%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.19%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.70%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	84.97%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.90%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.57%	97.25%
CHEMBL5028	O14672	ADAM10	83.56%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.02%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.63%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.75%	97.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.21%	89.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.12%	91.24%

Plants that contains it

• Turraea floribunda

Cross-Links

• PubChem: 163191318
• LOTUS: LTS0214573
• wikiData: Q105269133