methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,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]-6,11-dimethyl-14-[(E)-3-phenylprop-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate

Details

• Internal ID: d3da647d-aaf9-4758-a733-e76a92ecfc56
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,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]-6,11-dimethyl-14-[(E)-3-phenylprop-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
• SMILES (Canonical): CC(=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(=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/C38H44O14/c1-19(39)49-22-16-23(50-25(40)12-11-20-9-7-6-8-10-20)35-18-48-37(44,30(42)45-5)29(35)33(3,28(41)26-27(35)32(22,2)17-47-26)38-24-15-21(34(38,4)52-38)36(43)13-14-46-31(36)51-24/h6-14,21-24,26-29,31,41,43-44H,15-18H2,1-5H3/b12-11+/t21-,22-,23+,24+,26-,27+,28-,29+,31+,32-,33-,34+,35+,36+,37+,38+/m1/s1
• InChI Key: KNVLLSFFGRMTCL-WBTUQHCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄O₁₄
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.27310607 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 1.20

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	99.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.70%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.23%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.34%	85.14%
CHEMBL5028	O14672	ADAM10	90.28%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.32%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.50%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	87.85%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.78%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.83%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.29%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.88%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.87%	95.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.02%	89.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.59%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.23%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.69%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	80.72%	92.98%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.21%	99.23%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 10818659
• LOTUS: LTS0070489
• wikiData: Q105143605