5-[2-(Furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: 8f062c89-3b52-44e4-8329-9b06736fd261
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC3=COC=C3)C(CC=C2C(=O)O)O)C
• SMILES (Isomeric): CC1CCC2(C(C1(C)CCC3=COC=C3)C(CC=C2C(=O)O)O)C
• InChI: InChI=1S/C20H28O4/c1-13-6-9-20(3)15(18(22)23)4-5-16(21)17(20)19(13,2)10-7-14-8-11-24-12-14/h4,8,11-13,16-17,21H,5-7,9-10H2,1-3H3,(H,22,23)
• InChI Key: FMOMDZQOXKGTDA-UHFFFAOYSA-N
• Popularity: 0 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: 4.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.87%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.89%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.71%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.26%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.12%	89.00%

Plants that contains it

• Salvia divinorum

Cross-Links

• PubChem: 85300785
• LOTUS: LTS0075342
• wikiData: Q104997949