[(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,15-dimethoxy-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: dc59215b-5bcb-4653-8738-f419c1602f47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,15-dimethoxy-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)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)C)C
• InChI: InChI=1S/C29H36O9/c1-14-17-12-22(30)37-21-11-16-7-9-19(33-4)26(31)28(16,2)25(29(17,21)3)24(23(14)34-5)38-27(32)15-6-8-18-20(10-15)36-13-35-18/h6,8,10,14,16-17,19,21,23-25H,7,9,11-13H2,1-5H3/t14-,16-,17+,19+,21-,23+,24-,25-,28+,29-/m1/s1
• InChI Key: DLOHZWDVHHKMDH-QYLHCZBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₉
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.23593272 g/mol
• Topological Polar Surface Area (TPSA): 107.00 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	97.44%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.36%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.57%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.39%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.79%	97.09%
CHEMBL4208	P20618	Proteasome component C5	91.32%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.33%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.79%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.64%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.55%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.24%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.15%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.29%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.26%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.18%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	86.39%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.55%	82.38%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.35%	83.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.95%	90.24%
CHEMBL4530	P00488	Coagulation factor XIII	82.57%	96.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.44%	95.71%
CHEMBL2581	P07339	Cathepsin D	81.24%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 14887773
• LOTUS: LTS0138808
• wikiData: Q104984530