(1S,2R,6R,8S,11R,15R)-1,6,11-trimethyl-5,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadecane-4,10-dione

Details

• Internal ID: 5e745132-b35c-4220-9d53-f3b397632a95
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1S,2R,6R,8S,11R,15R)-1,6,11-trimethyl-5,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadecane-4,10-dione
• SMILES (Canonical): CC12CCCC3(C1C(CC4(C2CC(=O)O4)C)OC3=O)C
• SMILES (Isomeric): C[C@]12CCC[C@@]3([C@@H]1[C@H](C[C@@]4([C@@H]2CC(=O)O4)C)OC3=O)C
• InChI: InChI=1S/C16H22O4/c1-14-5-4-6-15(2)12(14)9(19-13(15)18)8-16(3)10(14)7-11(17)20-16/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+,14+,15+,16+/m0/s1
• InChI Key: DJAOAMDRXOFIBC-XACRPEKWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.26%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.83%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.90%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.79%	95.71%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%

Plants that contains it

• Salvia sahendica

Cross-Links

• PubChem: 46938757
• LOTUS: LTS0082893
• wikiData: Q104981884