5'-ethenyl-2,5,5,5',8a-pentamethylspiro[7,8-dihydro-6H-naphthalene-1,2'-oxolane]-2,4a-diol

Details

• Internal ID: 1e7e4bc4-cc93-4164-b4bc-c7550ede8442
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5'-ethenyl-2,5,5,5',8a-pentamethylspiro[7,8-dihydro-6H-naphthalene-1,2'-oxolane]-2,4a-diol
• SMILES (Canonical): CC1(CCCC2(C1(C=CC(C23CCC(O3)(C)C=C)(C)O)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1(C=CC(C23CCC(O3)(C)C=C)(C)O)O)C)C
• InChI: InChI=1S/C20H32O3/c1-7-16(4)11-14-20(23-16)17(5)10-8-9-15(2,3)19(17,22)13-12-18(20,6)21/h7,12-13,21-22H,1,8-11,14H2,2-6H3
• InChI Key: OWSGIFYIVMTONY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.10

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	89.66%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.79%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	85.62%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.12%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.30%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.74%	97.25%

Plants that contains it

• Haplopappus parvifolius

Cross-Links

• PubChem: 162959151
• LOTUS: LTS0078229
• wikiData: Q105202245