(8R,13S)-8-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one

Details

• Internal ID: 9a706eed-0030-4c13-b591-3858a69cf1e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (8R,13S)-8-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
• InChI: InChI=1S/C21H30O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13-14,19-20H,9-12H2,1-5H3/t19-,20+/m0/s1
• InChI Key: NDOJFBJQGLEMIG-VQTJNVASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.80

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
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.50%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.05%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.70%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.42%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.83%	97.14%

Plants that contains it

• Croton gratissimus

Cross-Links

• PubChem: 163195263
• LOTUS: LTS0062455
• wikiData: Q105177656