5-[5-(Hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: 89938573-daef-482c-87a0-4fd978aafaf8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C20H30O4/c1-13(11-18(23)24)5-7-15-14(2)6-8-16-19(15,3)10-9-17(22)20(16,4)12-21/h11,15-16,21H,2,5-10,12H2,1,3-4H3,(H,23,24)
• InChI Key: HWJYPRVKHDNDKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.80

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	98.33%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.27%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.51%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.93%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.93%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.76%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.63%	95.56%

Plants that contains it

• Nolana rostrata

Cross-Links

• PubChem: 162878803
• LOTUS: LTS0125175
• wikiData: Q105034679