(1S,2R,3S,5R,6R,7R,8S,11R,12R)-2,12-dihydroxy-7-methyl-11-prop-1-en-2-ylspiro[4,9-dioxatetracyclo[6.2.2.02,7.03,5]dodecane-6,2'-oxirane]-10-one

Details

• Internal ID: 18287ff5-321b-412a-bf41-1827bd7ad213
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,2R,3S,5R,6R,7R,8S,11R,12R)-2,12-dihydroxy-7-methyl-11-prop-1-en-2-ylspiro[4,9-dioxatetracyclo[6.2.2.02,7.03,5]dodecane-6,2'-oxirane]-10-one
• InChI: InChI=1S/C15H18O6/c1-5(2)6-7-12(17)21-9(8(6)16)13(3)14(4-19-14)10-11(20-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
• InChI Key: UHEIVXJZYBLWCX-ULZPOIKGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 91.80 Ų
• XlogP: -0.50

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	95.16%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.45%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.59%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.53%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.52%	96.09%
CHEMBL4530	P00488	Coagulation factor XIII	84.29%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.56%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	80.51%	94.73%

Plants that contains it

• Coriaria japonica

Cross-Links

• PubChem: 11243352
• LOTUS: LTS0216168
• wikiData: Q27102771