methyl 2-(4-formyl-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate

Details

• Internal ID: e96f501a-73cb-4c63-8cfe-f924b99d111c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl 2-(4-formyl-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate
• SMILES (Canonical): CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C=O
• SMILES (Isomeric): CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C=O
• InChI: InChI=1S/C21H32O4/c1-15-7-8-16-18(2,14-22)9-6-10-20(16,4)21(15)12-11-19(3,25-21)13-17(23)24-5/h7,14,16H,6,8-13H2,1-5H3
• InChI Key: BKOQFGHCKTUURL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.10%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.64%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.35%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.32%	91.07%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 162915911
• LOTUS: LTS0196953
• wikiData: Q104937711