1,1,4a,7-Tetramethyl-2,3,4,4a,5,6,7,8-octahydro-1H-benzo[a]cyclohepten-7-ol

Details

• Internal ID: 494c0fc3-2736-4e0f-8aca-9dfb3a4b8042
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
• SMILES (Canonical): CC1(CCCC2(C1=CCC(CC2)(C)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1=CCC(CC2)(C)O)C)C
• InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3
• InChI Key: BXGVVQADPFXGHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.10

Synonyms

• BXGVVQADPFXGHD-UHFFFAOYSA-N

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.13%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.62%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.30%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.06%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.35%	93.99%
CHEMBL2581	P07339	Cathepsin D	80.28%	98.95%

Plants that contains it

• Chamaecyparis thyoides
• Juniperus californica
• Juniperus cedrus
• Juniperus chinensis
• Juniperus communis
• Juniperus horizontalis
• Juniperus osteosperma
• Juniperus phoenicea
• Juniperus thurifera
• Marchantia polymorpha
• Thujopsis dolabrata

Cross-Links

• PubChem: 522326
• LOTUS: LTS0151499
• wikiData: Q104948004