(1S,3R,4S,4aR,8aR)-4-[2-(furan-3-yl)ethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol

Details

• Internal ID: 952853dd-77cd-4ccb-bfce-d0e8555a2d8a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (1S,3R,4S,4aR,8aR)-4-[2-(furan-3-yl)ethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
• InChI: InChI=1S/C20H30O2/c1-14-6-5-7-17-19(3,10-8-16-9-11-22-13-16)15(2)12-18(21)20(14,17)4/h6,9,11,13,15,17-18,21H,5,7-8,10,12H2,1-4H3/t15-,17-,18+,19+,20+/m1/s1
• InChI Key: PLEOFMLHVUEEMZ-LGKHCZOZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 5.00

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
CHEMBL3137262	O60341	LSD1/CoREST complex	94.30%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	83.82%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.83%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%

Plants that contains it

• Croton jacobinensis

Cross-Links

• PubChem: 101672245
• LOTUS: LTS0085901
• wikiData: Q105210856