Norbornane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-

Details

• Internal ID: 4df4a557-d4bd-4105-a4b3-fceb32f702b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
• SMILES (Canonical): CC(=CCCC1(C2CCC(C2)C1=C)C)C
• SMILES (Isomeric): CC(=CCCC1(C2CCC(C2)C1=C)C)C
• InChI: InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3
• InChI Key: PGBNIHXXFQBCPU-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.30

Synonyms

• Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-exo)-
• Norbornane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-
• (-)-.beta.-Santalene
• RG725C564C
• b-Santalene
• .beta.-Santalene
• Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-exo)-
• Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S,2R,4R)-
• (-)-epi-beta-santalene
• (+)-Epi-beta-Santalene
• UNII-RG725C564C
• 2-Methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane #
• Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S,2R,4R)-
• Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-endo)-
• PGBNIHXXFQBCPU-UHFFFAOYSA-N
• (1S - exo) - 2 - methyl - 3 - methylene - 2 - (4 - methyl - 3 - pentenyl)bicyclo(2.2.1)heptane

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	93.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.99%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.58%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.95%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.19%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.11%	95.93%

Plants that contains it

• Artemisia xerophytica
• Asarum macranthum
• Atalantia buxifolia
• Cinnamomum camphora
• Citrus medica
• Curcuma longa
• Daphne genkwa
• Dysoxylum spectabile
• Erigeron canadensis
• Gackstroemia magellanica
• Gossypium hirsutum
• Hamamelis virginiana
• Lippia multiflora
• Ophrys sphegodes
• Piper aduncum
• Santalum album
• Santalum spicatum
• Smallanthus uvedalia

Cross-Links

• PubChem: 10534
• NPASS: NPC117416
• LOTUS: LTS0243976
• wikiData: Q103816331