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

Details

• Internal ID: 336d0c9c-4e3d-4d62-83f7-1427b6ecfb1d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-4,7-dihydroxy-6-[(1S,2R,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-12-(2-methylprop-2-enoyloxy)-14-[(E)-3-phenylprop-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
• SMILES (Canonical): CC(=C)C(=O)OC1CC(C23COC(C2C(C(C4C3C1(CO4)C)O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)OC(=O)C=CC9=CC=CC=C9
• SMILES (Isomeric): CC(=C)C(=O)O[C@@H]1C[C@@H]([C@]23CO[C@@]([C@H]2[C@]([C@@H]([C@H]4[C@H]3[C@@]1(CO4)C)O)(C)[C@@]56[C@H]7C[C@H]([C@@]5(O6)C)[C@@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)OC(=O)/C=C/C9=CC=CC=C9
• InChI: InChI=1S/C40H46O14/c1-20(2)30(43)52-23-17-24(51-26(41)13-12-21-10-8-7-9-11-21)37-19-50-39(46,32(44)47-6)31(37)35(4,29(42)27-28(37)34(23,3)18-49-27)40-25-16-22(36(40,5)54-40)38(45)14-15-48-33(38)53-25/h7-15,22-25,27-29,31,33,42,45-46H,1,16-19H2,2-6H3/b13-12+/t22-,23-,24+,25-,27-,28+,29-,31+,33+,34-,35-,36+,37+,38-,39+,40+/m1/s1
• InChI Key: QKEYTEVNACWRPS-OKSNKDPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆O₁₄
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.28875614 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 2.20

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	99.61%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.19%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.98%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL5028	O14672	ADAM10	90.05%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	89.12%	91.49%
CHEMBL4302	P08183	P-glycoprotein 1	88.99%	92.98%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.44%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.23%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.90%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.60%	94.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.29%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.52%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.26%	95.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.52%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	83.33%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.97%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.70%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.55%	83.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.24%	89.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.18%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.42%	97.09%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163001130
• LOTUS: LTS0175975
• wikiData: Q105223064