[(3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 62e6d732-ee84-47c9-91b6-87eb675da91f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(C(C(CCCC(C1=O)C)(C)O)OC(=O)C(C)C)OC(=O)C2=C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1[C@@H]2[C@@H]([C@H]([C@@](CCC[C@H](C1=O)C)(C)O)OC(=O)C(C)C)OC(=O)C2=C
• InChI: InChI=1S/C24H34O8/c1-8-13(4)22(27)30-18-16-15(6)23(28)31-19(16)20(32-21(26)12(2)3)24(7,29)11-9-10-14(5)17(18)25/h8,12,14,16,18-20,29H,6,9-11H2,1-5,7H3/b13-8-/t14-,16-,18-,19+,20-,24+/m1/s1
• InChI Key: BJQNXQGBVGOSIN-OVMYZCELSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₈
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.22536804 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.50

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	98.34%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.32%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.79%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.29%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.15%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.15%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.64%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.17%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.01%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.37%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.20%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.77%	93.03%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.56%	85.30%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.64%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.92%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.74%	96.47%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.66%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.34%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.26%	98.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.83%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.81%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.24%	95.50%

Plants that contains it

• Carpesium triste

Cross-Links

• PubChem: 16681334
• LOTUS: LTS0133084
• wikiData: Q104937267