[(1R,2S,3R,4S,7R,9R,10S,11R,13R,14R)-2-hydroxy-1,4,9-trimethyl-5-oxo-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-14-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 37b7da4a-4e88-489b-859d-794199cfdd43
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
• IUPAC Name: [(1R,2S,3R,4S,7R,9R,10S,11R,13R,14R)-2-hydroxy-1,4,9-trimethyl-5-oxo-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-14-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(O2)C3C1(C(C4C(C(=O)OC4CC3C)C)O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@H](O2)[C@@H]3[C@@]1([C@H]([C@H]4[C@@H](C(=O)O[C@@H]4C[C@H]3C)C)O)C
• InChI: InChI=1S/C20H28O6/c1-6-8(2)18(22)26-17-15-14(25-15)13-9(3)7-11-12(10(4)19(23)24-11)16(21)20(13,17)5/h6,9-17,21H,7H2,1-5H3/b8-6+/t9-,10+,11-,12+,13-,14-,15-,16+,17+,20-/m1/s1
• InChI Key: YGMSBTYPDAMYOR-HBBPPAMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 85.40 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	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.80%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.66%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.04%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.52%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	87.03%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.86%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.91%	94.80%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.45%	92.94%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.66%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.83%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.71%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.32%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	81.03%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.86%	91.07%

Plants that contains it

• Helenium autumnale

Cross-Links

• PubChem: 163002987
• LOTUS: LTS0222650
• wikiData: Q105348168