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

Details

• Internal ID: c8b5ae66-d69b-4e9a-bf86-06329770157a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,5S,6R,7R)-7-(hydroxymethyl)-2,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol
• SMILES (Canonical): CC1=CCC2C(C1C2(C)CO)O
• SMILES (Isomeric): CC1=CC[C@@H]2[C@H]([C@H]1[C@]2(C)CO)O
• InChI: InChI=1S/C10H16O2/c1-6-3-4-7-9(12)8(6)10(7,2)5-11/h3,7-9,11-12H,4-5H2,1-2H3/t7-,8+,9-,10-/m1/s1
• InChI Key: AMJFEVFUZKDIQK-UTINFBMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.50

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	94.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.25%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.63%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.15%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.74%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	81.67%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.52%	95.56%

Plants that contains it

• Angelica sinensis

Cross-Links

• PubChem: 162959297
• LOTUS: LTS0078482
• wikiData: Q104914665