methyl (1S,4R,5R,6R,7R,8R,11R,12S,14R,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-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-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-11-carboxylate

Details

• Internal ID: eba5a818-e227-4f27-9d17-cec7f2b6fba2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl (1S,4R,5R,6R,7R,8R,11R,12S,14R,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-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-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-11-carboxylate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)O)C(=O)OC)OC(=O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2(CO[C@@H]3[C@H]2[C@]14CO[C@H]([C@H]4[C@@]([C@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)C(=O)OC)OC(=O)C
• InChI: InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23+,25-,27+,28-,29+,30+,31-,32+,33+/m1/s1
• InChI Key: ILMJTWSQVCYIKY-BUCBQMHRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₄
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.25745601 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: -0.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.45%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.16%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.98%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.40%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.28%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.04%	89.50%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.81%	95.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.24%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.95%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.09%	97.14%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.95%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.75%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.26%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.07%	95.89%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.93%	98.99%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.79%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.62%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	80.16%	90.17%

Plants that contains it

• Azadirachta indica

Cross-Links

• PubChem: 162876410
• LOTUS: LTS0219267
• wikiData: Q105115292