Pinane

Details

• Internal ID: dd53477c-a164-4f49-a772-cf13798c5f6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2,6,6-trimethylbicyclo[3.1.1]heptane
• InChI: InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3
• InChI Key: XOKSLPVRUOBDEW-UHFFFAOYSA-N
• Popularity: 456 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈
• Molecular Weight: 138.25 g/mol
• Exact Mass: 138.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90

Synonyms

• 473-55-2
• 2,6,6-Trimethylbicyclo[3.1.1]heptane
• DIHYDROPINENE
• Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-
• Pinane, endo + exo
• Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-
• 2,6,6-Trimethylbicyclo(3.1.1)heptane
• DTXSID7025922
• CHEBI:35710
• (1S)-(-)-trans-Pinane
• DTXCID705922
• PINANE (2-D1)
• PINANE (3-D1)
• CAS-473-55-2
• HSDB 5664
• EINECS 207-467-1
• NSC 76674
• Pinane, didehydro derivative
• UNII-140V20YT81
• Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1.alpha.,2.beta.,5.alpha.)-
• 1a,2b,5a-2,6,6-Trimethylbicyclo(3.1.1)heptane
• Caswell No. 664
• NCIOpen2_000688
• UNII-996299PUKB
• CHEMBL1422299
• 996299PUKB
• NSC76674
• EINECS 215-533-6
• Tox21_202039
• Tox21_303280
• NSC-76674
• 2,6-Trimethylbicyclo[3.1.1]heptane
• AKOS015960556
• AKOS037643346
• 140V20YT81
• EPA Pesticide Chemical Code 067001
• Bicyclo[3.1.1]heptane,6,6-trimethyl-
• NCGC00090847-01
• NCGC00090847-02
• NCGC00257210-01
• NCGC00259588-01
• AS-14849
• LS-13860
• 2,6,6-Trimethylbicyclo[3.1.1]heptane #
• FT-0623945
• E75920
• A872178
• Q2095373
• W-106074
• Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, didehydro deriv.
• Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, [1R-(1.alpha.,2.beta.,5.alpha.)]-

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	91.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.11%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.27%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.29%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.46%	91.11%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.24%	98.99%
CHEMBL238	Q01959	Dopamine transporter	80.79%	95.88%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.56%	95.27%

Plants that contains it

• Pinus elliottii

Cross-Links

• PubChem: 10129
• LOTUS: LTS0199129
• wikiData: Q2095373