(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Details

• Internal ID: 73cc9849-a018-42a9-92fa-aa13102acf56
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
• SMILES (Canonical): CC1=CC(C2CC1C2(C)C)O
• SMILES (Isomeric): CC1=CC([C@H]2C[C@@H]1C2(C)C)O
• InChI: InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9?/m0/s1
• InChI Key: WONIGEXYPVIKFS-ZQTLJVIJSA-N
• Popularity: 1 reference 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): 20.20 Ų
• XlogP: 1.60

Synonyms

• (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

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	95.32%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.56%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.53%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.15%	100.00%

Plants that contains it

• Achillea abrotanoides
• Artemisia rutifolia
• Cleonia lusitanica
• Diplotaenia cachrydifolia
• Echinophora tournefortii
• Elsholtzia pilosa
• Gutierrezia sarothrae
• Helichrysum taenari
• Marrubium parviflorum
• Micromeria biflora
• Nepeta trachonitica
• Salvia cuspidata subsp. gilliesii

Cross-Links

• PubChem: 10975683
• LOTUS: LTS0069885
• wikiData: Q104253226