dimethyl (1S,4R,6S,7S,8R,11S,12R,14S,15R)-4,7-dihydroxy-6-[(6S,8R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-12-propanoyloxy-9-oxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

Details

• Internal ID: 9317ca45-2f6d-476d-bc95-3ae7a81d6e5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: dimethyl (1S,4R,6S,7S,8R,11S,12R,14S,15R)-4,7-dihydroxy-6-[(6S,8R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-12-propanoyloxy-9-oxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
• SMILES (Canonical): CCC(=O)OC1CC(C23CCC(C2C(C(C4C3C1(CO4)C(=O)OC)O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)OC(=O)C(=CC)C
• SMILES (Isomeric): CCC(=O)O[C@@H]1C[C@@H]([C@]23CC[C@@](C2[C@]([C@@H]([C@H]4[C@H]3[C@@]1(CO4)C(=O)OC)O)(C)C56[C@H]7CC(C5(O6)C)C8(C=CO[C@H]8O7)O)(C(=O)OC)O)OC(=O)/C(=C/C)/C
• InChI: InChI=1S/C37H48O15/c1-8-17(3)26(40)50-19-15-20(49-22(38)9-2)34(28(41)45-6)16-48-23-24(34)33(19)10-11-36(44,29(42)46-7)27(33)31(4,25(23)39)37-21-14-18(32(37,5)52-37)35(43)12-13-47-30(35)51-21/h8,12-13,18-21,23-25,27,30,39,43-44H,9-11,14-16H2,1-7H3/b17-8+/t18?,19-,20+,21+,23+,24+,25+,27?,30-,31+,32?,33-,34-,35?,36+,37?/m0/s1
• InChI Key: YGZNSMYENXMHII-RMPCGMHFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₈O₁₅
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.29932082 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: 0.60

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	98.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.81%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.33%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.44%	92.62%
CHEMBL230	P35354	Cyclooxygenase-2	93.44%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.40%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.37%	85.30%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.97%	95.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.68%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.75%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.35%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.15%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.05%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.75%	99.17%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.50%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.98%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.59%	98.95%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	83.32%	90.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.31%	94.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.43%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.44%	96.61%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 73348890
• LOTUS: LTS0082376
• wikiData: Q105348319