(1R,2R,6R,8S,9R,11R)-8-ethenyl-9-hydroxy-3-methylidene-11-prop-1-en-2-yl-5,10-dioxatricyclo[6.2.1.02,6]undecan-4-one

Details

• Internal ID: b7a3a85c-54c4-4c3d-ab24-0b1adb7391d4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,2R,6R,8S,9R,11R)-8-ethenyl-9-hydroxy-3-methylidene-11-prop-1-en-2-yl-5,10-dioxatricyclo[6.2.1.02,6]undecan-4-one
• SMILES (Canonical): CC(=C)C1C2C3C(CC1(C(O2)O)C=C)OC(=O)C3=C
• SMILES (Isomeric): CC(=C)[C@H]1[C@@H]2[C@H]3[C@@H](C[C@]1([C@@H](O2)O)C=C)OC(=O)C3=C
• InChI: InChI=1S/C15H18O4/c1-5-15-6-9-10(8(4)13(16)18-9)12(19-14(15)17)11(15)7(2)3/h5,9-12,14,17H,1-2,4,6H2,3H3/t9-,10-,11+,12+,14-,15-/m1/s1
• InChI Key: MZDXESUCKAIEEF-ZOMUANAPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30

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	97.63%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.80%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.71%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.21%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.10%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.44%	94.73%
CHEMBL4530	P00488	Coagulation factor XIII	86.61%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.27%	100.00%

Plants that contains it

• Schkuhria schkuhrioides

Cross-Links

• PubChem: 101318118
• LOTUS: LTS0213576
• wikiData: Q105175398