[1,17-Dihydroxy-9,9,14-trimethyl-18-methylidene-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-11-yl] acetate

Details

• Internal ID: bb501f1e-8ab1-40b9-b504-35f2e911722a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [1,17-dihydroxy-9,9,14-trimethyl-18-methylidene-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-11-yl] acetate
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2(CCC3(C4CC(C5C(OC(=O)C=CC56C(C4(CC3C2=C)O)O6)(C)C)OC(=O)C)C)O
• SMILES (Isomeric): CC1=CCC(OC1=O)C(C)C2(CCC3(C4CC(C5C(OC(=O)C=CC56C(C4(CC3C2=C)O)O6)(C)C)OC(=O)C)C)O
• InChI: InChI=1S/C32H42O9/c1-16-8-9-21(39-26(16)35)18(3)30(36)13-12-29(7)20(17(30)2)15-31(37)23(29)14-22(38-19(4)33)25-28(5,6)40-24(34)10-11-32(25)27(31)41-32/h8,10-11,18,20-23,25,27,36-37H,2,9,12-15H2,1,3-7H3
• InChI Key: GMJDBOQFBWJYSY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₉
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.28288291 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.60

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	98.18%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.08%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	94.70%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.33%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	93.31%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.53%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.76%	97.28%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.70%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.31%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.94%	94.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.79%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.92%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.87%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.40%	97.14%
CHEMBL2581	P07339	Cathepsin D	85.48%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.11%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.65%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.65%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	81.09%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.05%	96.47%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.88%	91.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.69%	100.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 75058134
• LOTUS: LTS0218095
• wikiData: Q105011915