Bicyclo[3.1.1]Heptan-3-One, 2,6,6-Trimethyl-, [1S-(1a,2ss,5a)]-

Details

• Internal ID: 2db2fdb9-94c5-44f2-9c40-94a07a31b7c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
• SMILES (Canonical): CC1C2CC(C2(C)C)CC1=O
• SMILES (Isomeric): C[C@H]1[C@H]2C[C@@H](C2(C)C)CC1=O
• InChI: InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
• InChI Key: MQPHVIPKLRXGDJ-XLPZGREQSA-N
• Popularity: 131 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.30

Synonyms

• Bicyclo[3.1.1]Heptan-3-One, 2,6,6-Trimethyl-, [1S-(1a,2ss,5a)]-
• (1R,2S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one

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	89.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.01%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.96%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.27%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.09%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	80.64%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.27%	85.14%

Plants that contains it

• Aloysia gratissima
• Artemisia alba
• Dracocephalum nutans
• Hyssopus officinalis
• Kunzea salina
• Melissa officinalis
• Xylopia aromatica

Cross-Links

• PubChem: 12311188
• LOTUS: LTS0073594
• wikiData: Q104253281