5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-formylpent-2-enoic acid

Details

• Internal ID: 71d002c8-0718-4a99-8184-1a0d2c3a2a41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-formylpent-2-enoic acid
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C1CCC(=CC(=O)O)C=O)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)C2C(CCCC2(C1CCC(=CC(=O)O)C=O)C)(C)C
• InChI: InChI=1S/C20H28O4/c1-13-10-16(22)18-19(2,3)8-5-9-20(18,4)15(13)7-6-14(12-21)11-17(23)24/h10-12,15,18H,5-9H2,1-4H3,(H,23,24)
• InChI Key: VKEKGTDLIXNKKE-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): 71.40 Ų
• XlogP: 3.60

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	95.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.12%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.73%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.42%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.11%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

• Acritopappus confertus

Cross-Links

• PubChem: 162982155
• LOTUS: LTS0075224
• wikiData: Q105287708