2-[2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

Details

• Internal ID: 79522087-b021-4cc6-a3f5-d72571c6d7e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
• InChI: InChI=1S/C19H30O5/c1-12(21)18(3)6-5-13-10-17(2,15(22)11-20)7-8-19(13,4)14(18)9-16(23)24/h13-14,20H,5-11H2,1-4H3,(H,23,24)
• InChI Key: HSTTXHMUHOGAOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.20932405 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 2.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.79%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.39%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	87.32%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.60%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.98%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.93%	95.50%
CHEMBL5028	O14672	ADAM10	83.43%	97.50%
CHEMBL2581	P07339	Cathepsin D	83.16%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.73%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.07%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.93%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.04%	94.33%

Plants that contains it

• Endospermum diadenum

Cross-Links

• PubChem: 85108677
• LOTUS: LTS0109100
• wikiData: Q105033260