5-(7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl)-2-methylpent-1-en-3-one

Details

• Internal ID: 28267e9a-5105-42a7-82bd-8d57b01e7cc8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-(7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl)-2-methylpent-1-en-3-one
• SMILES (Canonical): CC1=CC=C2C=C(C(=C(C2(C1CCC(=O)C(=C)C)O)O)O)C(C)C
• SMILES (Isomeric): CC1=CC=C2C=C(C(=C(C2(C1CCC(=O)C(=C)C)O)O)O)C(C)C
• InChI: InChI=1S/C20H26O4/c1-11(2)15-10-14-7-6-13(5)16(8-9-17(21)12(3)4)20(14,24)19(23)18(15)22/h6-7,10-11,16,22-24H,3,8-9H2,1-2,4-5H3
• InChI Key: MJMYYKNIGJXDGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.80

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
CHEMBL4040	P28482	MAP kinase ERK2	97.12%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.31%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.08%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.48%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.62%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.32%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.48%	93.03%

Plants that contains it

• Salvia limbata
• Salvia syriaca

Cross-Links

• PubChem: 15786259
• LOTUS: LTS0089479
• wikiData: Q105165511