5-[6-Acetyloxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: 21638781-14d5-42e2-8279-d09705737859
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-[6-acetyloxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C22H34O5/c1-14(12-20(25)26)6-8-17-15(2)7-9-18-21(17,4)11-10-19(27-16(3)24)22(18,5)13-23/h7,12,17-19,23H,6,8-11,13H2,1-5H3,(H,25,26)
• InChI Key: MIINYRAQNGHRNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₅
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.24062418 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.90

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	94.81%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.44%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.36%	94.08%
CHEMBL2581	P07339	Cathepsin D	85.25%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.97%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.57%	100.00%

Plants that contains it

• Relhania fruticosa

Cross-Links

• PubChem: 162865745
• LOTUS: LTS0077124
• wikiData: Q105164833