Brassicolide

Details

• Internal ID: 39d9f25e-060e-4ecf-8f41-6da3191cd34b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (4E,8E,13S)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
• InChI: InChI=1S/C20H30O3/c1-14-7-5-8-15(2)11-12-17(20(3,4)22)18-13-16(10-6-9-14)19(21)23-18/h8-9,13,17-18,22H,5-7,10-12H2,1-4H3/b14-9+,15-8+/t17?,18-/m0/s1
• InChI Key: VIPUZYFCPBOJJF-UNIGNBCPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40

Synonyms

• CHEMBL481650
• (4E,8E,13S)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.91%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.56%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	94.17%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.76%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.55%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.15%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.96%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.60%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21775543
• LOTUS: LTS0044441
• wikiData: Q105286953