[(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-benzoyloxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

Details

• Internal ID: 47d7ce33-abc8-4822-b948-a9ac59368840
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-benzoyloxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
• SMILES (Canonical): CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC)OC(=O)C5=CC6=C(C=C5)OCO6)C)C)OC(=O)C7=CC=CC=C7
• SMILES (Isomeric): C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C5=CC6=C(C=C5)OCO6)C)C)OC(=O)C7=CC=CC=C7
• InChI: InChI=1S/C36H40O10/c1-18-13-26(44-33(39)20-9-7-6-8-10-20)32(38)36(4)22(18)15-27-35(3)23(16-28(37)45-27)19(2)29(41-5)30(31(35)36)46-34(40)21-11-12-24-25(14-21)43-17-42-24/h6-12,14,18-19,22-23,26-27,29-31H,13,15-17H2,1-5H3/t18-,19-,22+,23+,26+,27-,29+,30-,31+,35-,36+/m1/s1
• InChI Key: MNARXIYERMBYAA-HRZCSKOOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀O₁₀
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.26214747 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 6.00

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.36%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.18%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.32%	94.80%
CHEMBL240	Q12809	HERG	96.15%	89.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.11%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.75%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.39%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.48%	83.00%
CHEMBL2581	P07339	Cathepsin D	90.55%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	90.16%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.15%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.87%	91.19%
CHEMBL4208	P20618	Proteasome component C5	86.36%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.01%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.60%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.06%	97.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.52%	82.38%
CHEMBL5028	O14672	ADAM10	82.67%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.52%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.31%	95.50%
CHEMBL2535	P11166	Glucose transporter	81.99%	98.75%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 10100557
• LOTUS: LTS0214961
• wikiData: Q105168235