11-Hydroxy-2,6,6',6',9,12-hexamethyl-15-methylidenespiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,5'-pyran]-2',10,14-trione

Details

• Internal ID: 4279532c-6169-450f-8bfe-f277b8a13f21
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 11-hydroxy-2,6,6',6',9,12-hexamethyl-15-methylidenespiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,5'-pyran]-2',10,14-trione
• SMILES (Canonical): CC1C2(C(=O)C3(CC4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)C)O
• SMILES (Isomeric): CC1C2(C(=O)C3(CC4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)C)O
• InChI: InChI=1S/C25H30O6/c1-13-16-12-21(6)14(2)24(19(28)30-15(3)25(24,29)18(21)27)22(16,7)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15,29H,2,10-12H2,1,3-7H3
• InChI Key: HBOLBAIAIDNJPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₆
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20423867 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.10

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
CHEMBL1951	P21397	Monoamine oxidase A	94.32%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.57%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.94%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.40%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.35%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.17%	94.00%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 162873539
• LOTUS: LTS0052906
• wikiData: Q105025398