Methyl 15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Details

• Internal ID: 2fc78844-2dbb-4ab6-903e-a07424be0cdc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl 15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• SMILES (Canonical): CC1=C(C(=O)CC2(C1C(C3C45C2C(C(C(C4CC(=O)O3)(OC5)C(=O)OC)O)O)C(=O)C=C(C)C)C)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1=C(C(=O)CC2(C1C(C3C45C2C(C(C(C4CC(=O)O3)(OC5)C(=O)OC)O)O)C(=O)C=C(C)C)C)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C32H42O15/c1-11(2)6-13(34)18-19-12(3)24(47-28-22(39)21(38)20(37)15(9-33)45-28)14(35)8-30(19,4)25-23(40)26(41)32(29(42)43-5)16-7-17(36)46-27(18)31(16,25)10-44-32/h6,15-16,18-23,25-28,33,37-41H,7-10H2,1-5H3
• InChI Key: HLZQXVVKGNJRRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₅
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.25237063 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -1.40

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	98.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.53%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.66%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	93.39%	98.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.73%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.34%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.10%	96.00%
CHEMBL5028	O14672	ADAM10	88.76%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.24%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.96%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.37%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.50%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.89%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.27%	91.07%
CHEMBL4072	P07858	Cathepsin B	84.24%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.80%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.42%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.58%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.28%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.75%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.99%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.64%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.50%	95.83%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 162927422
• LOTUS: LTS0212192
• wikiData: Q105030415