7-Methoxy-3a,10b-dimethyl-1,2,3,3aalpha,5aalpha,7,10bbeta,10calpha-octahydro-4H,9H-furo(2,3',4'

Details

• Internal ID: a244ba50-491f-4730-869a-12f232070b81
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
• SMILES (Canonical): CC12CCCC3(C1C(C=C4C2=CC(=O)OC4OC)OC3=O)C
• SMILES (Isomeric): CC12CCCC3(C1C(C=C4C2=CC(=O)OC4OC)OC3=O)C
• InChI: InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3
• InChI Key: XFWZBMTTXLUWKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.80

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	88.72%	89.63%
CHEMBL2581	P07339	Cathepsin D	87.90%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.30%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.40%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%

Plants that contains it

• Juniperus communis

Cross-Links

• PubChem: 99703
• LOTUS: LTS0141701
• wikiData: Q105327351