(4E,12S,13R)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one

Details

• Internal ID: b0c3bb79-fc68-4ae9-8f38-8e1556d076e0
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: (4E,12S,13R)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one
• SMILES (Canonical): CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O
• SMILES (Isomeric): C/C/1=C\CCC23[C@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O
• InChI: InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13+,15?/m0/s1
• InChI Key: KBMSVODXFLAQNJ-WDIVDLRRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.00 Ų
• XlogP: 1.90

Synonyms

• HY-N0688
• CS-0009712

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	92.80%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.65%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.41%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.72%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.58%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.41%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	82.22%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.76%	90.93%
CHEMBL2039	P27338	Monoamine oxidase B	80.28%	92.51%

Plants that contains it

• Cryptocarya densiflora
• Lindera aggregata
• Neolitsea buisanensis
• Neolitsea hiiranensis
• Neolitsea parvigemma
• Neolitsea villosa

Cross-Links

• PubChem: 146014458
• LOTUS: LTS0070170
• wikiData: Q104398633