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

Details

• Internal ID: ea190378-35d4-4266-8043-5776e64c6051
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4-acetyloxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
• SMILES (Canonical): CC1C2CC(=O)OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)OC(=O)C)C)C
• SMILES (Isomeric): C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]([C@H]1OC)OC(=O)C4=CC5=C(C=C4)OCO5)[C@@]6([C@@H](C3)CC[C@@H](C6=O)OC(=O)C)C)C
• InChI: InChI=1S/C30H36O10/c1-14-18-12-23(32)39-22-11-17-7-9-20(38-15(2)31)27(33)29(17,3)26(30(18,22)4)25(24(14)35-5)40-28(34)16-6-8-19-21(10-16)37-13-36-19/h6,8,10,14,17-18,20,22,24-26H,7,9,11-13H2,1-5H3/t14-,17-,18+,20+,22-,24+,25-,26-,29+,30-/m1/s1
• InChI Key: YCZNVLDLPPSWPK-JNSNMKQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₀
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23084734 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 3.90

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
CHEMBL1951	P21397	Monoamine oxidase A	98.11%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	98.10%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.87%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.92%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.29%	89.00%
CHEMBL4208	P20618	Proteasome component C5	91.24%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.50%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.53%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.90%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.64%	92.62%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	86.82%	80.96%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.50%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.37%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.68%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.35%	83.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.68%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	81.27%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.69%	97.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.06%	90.24%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 15071456
• LOTUS: LTS0079732
• wikiData: Q105346620