5-(6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid

Details

• Internal ID: 73563ee5-f670-4726-b268-f4d9dfce9a45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-(6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
• InChI: InChI=1S/C22H36O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h14,17-19H,2,7-13H2,1,3-6H3,(H,24,25)
• InChI Key: IAMPTQYXEGSJPK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.20

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.66%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.41%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.48%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.19%	82.69%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.15%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.97%	95.89%
CHEMBL5028	O14672	ADAM10	82.45%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.94%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%

Plants that contains it

• Haplopappus chrysanthemifolius

Cross-Links

• PubChem: 163006845
• LOTUS: LTS0197424
• wikiData: Q105036191