(E)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal

Details

• Internal ID: 3e9bb89c-80f0-4c7a-b391-33378f7e32e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (E)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
• SMILES (Canonical): CC1=CCC2C(CC(=O)CC2(C1CCC(=CC=O)C)C)(C)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@]([C@@H]1CC/C(=C/C=O)/C)(CC(=O)CC2(C)C)C
• InChI: InChI=1S/C20H30O2/c1-14(10-11-21)6-8-17-15(2)7-9-18-19(3,4)12-16(22)13-20(17,18)5/h7,10-11,17-18H,6,8-9,12-13H2,1-5H3/b14-10+/t17-,18-,20+/m1/s1
• InChI Key: VZPRTHXWRBQXOY-NTXOTOOJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.00

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	96.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.90%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.44%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.10%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.61%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.32%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.34%	94.73%

Plants that contains it

• Baccharis boliviensis

Cross-Links

• PubChem: 163001714
• LOTUS: LTS0268123
• wikiData: Q105299919