(1S,4aR,5R,8aR)-5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: a20ef97d-312b-4df2-949e-ad6109f0e903
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (1S,4aR,5R,8aR)-5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C20H28O4/c1-19-9-3-10-20(2,18(22)23)17(19)7-5-15(12-21)16(19)6-4-14-8-11-24-13-14/h5,8,11,13,16-17,21H,3-4,6-7,9-10,12H2,1-2H3,(H,22,23)/t16-,17+,19+,20-/m0/s1
• InChI Key: ULGOGUNTFIHPHP-CUDHKJQZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 3.40

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	97.18%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.00%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.00%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.59%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.24%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.67%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.00%	93.00%

Plants that contains it

• Gutierrezia dracunculoides

Cross-Links

• PubChem: 163013406
• LOTUS: LTS0218260
• wikiData: Q105275109