2-Methylenebornane

Details

• Internal ID: cdba899b-3b74-4810-ab25-23813a62a529
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 1,7,7-trimethyl-2-methylidenebicyclo[2.2.1]heptane
• SMILES (Canonical): CC1(C2CCC1(C(=C)C2)C)C
• SMILES (Isomeric): CC1(C2CCC1(C(=C)C2)C)C
• InChI: InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3
• InChI Key: ZASFWGOMAIPHLN-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈
• Molecular Weight: 150.26 g/mol
• Exact Mass: 150.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1,7,7-trimethyl-2-methylidenebicyclo[2.2.1]heptane
• 27538-47-2
• Bornane, 2-methylene-
• 1,7,7-Trimethyl-2-methylenebicyclo[2.2.1]heptane
• DTXSID60950214
• CBA53847
• STL578232
• AKOS025312231
• CS-0242993
• EN300-257698
• 2-Methylene-1,7,7-trimethylbicyclo[2.2.1]heptane
• Bicyclo[2.2.1]heptane, 1,7,7-trimethyl-2-methylene-
• Z2301235537

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.8258	82.58%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.7611	76.11%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	-	0.2694	26.94%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9395	93.95%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.9292	92.92%
CYP3A4 substrate	-	0.5656	56.56%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7846	78.46%
CYP3A4 inhibition	-	0.8905	89.05%
CYP2C9 inhibition	-	0.8405	84.05%
CYP2C19 inhibition	-	0.7872	78.72%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.8231	82.31%
CYP2C8 inhibition	-	0.9324	93.24%
CYP inhibitory promiscuity	-	0.7225	72.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Warning	0.4787	47.87%
Eye corrosion	-	0.9160	91.60%
Eye irritation	+	0.9745	97.45%
Skin irritation	+	0.5557	55.57%
Skin corrosion	-	0.9860	98.60%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6489	64.89%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6824	68.24%
skin sensitisation	+	0.8721	87.21%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6501	65.01%
Acute Oral Toxicity (c)	III	0.7991	79.91%
Estrogen receptor binding	-	0.8983	89.83%
Androgen receptor binding	-	0.7471	74.71%
Thyroid receptor binding	-	0.8460	84.60%
Glucocorticoid receptor binding	-	0.8642	86.42%
Aromatase binding	-	0.7807	78.07%
PPAR gamma	-	0.8777	87.77%
Honey bee toxicity	-	0.9086	90.86%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.24%	97.09%
CHEMBL238	Q01959	Dopamine transporter	83.79%	95.88%
CHEMBL221	P23219	Cyclooxygenase-1	83.19%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.15%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.17%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.70%	94.75%

Plants that contains it

• Chrysanthemum morifolium

Cross-Links

• PubChem: 123425
• NPASS: NPC110061
• LOTUS: LTS0142635
• wikiData: Q77280075