Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, (1S,5R,6R)-

Details

• Internal ID: 3efb0f8b-aa02-4baa-b342-0c9b9e1d8f4e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
• SMILES (Canonical): CC1=CCC2C(C1C2(C)C)O
• SMILES (Isomeric): CC1=CC[C@H]2[C@H]([C@@H]1C2(C)C)O
• InChI: InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m0/s1
• InChI Key: IRZWAJHUWGZMMT-DJLDLDEBSA-N
• Popularity: 0 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): 20.20 Ų
• XlogP: 1.70

Synonyms

• 38043-83-3
• Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, (1S,5R,6R)-
• DTXSID10447129

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	93.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.68%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	85.83%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.20%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%

Plants that contains it

• Artemisia ludoviciana
• Tanacetum parthenium
• Tanacetum vulgare

Cross-Links

• PubChem: 10888100
• LOTUS: LTS0084441
• wikiData: Q82265929