1-Acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one

Details

• Internal ID: 3a615f7b-ee3b-4ff0-8363-60f5bbcdf2e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one
• InChI: InChI=1S/C15H22O3/c1-7(2)10-5-12(17)8(3)14-13(18)6-11(9(4)16)15(10)14/h7,10-11,13,15,18H,5-6H2,1-4H3
• InChI Key: IGKNBLAUNKANFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.68%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.04%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.20%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.38%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.14%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.18%	96.47%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.98%	96.38%

Plants that contains it

• Ambrosia arborescens

Cross-Links

• PubChem: 75154101
• LOTUS: LTS0072684
• wikiData: Q105112686