4-Camphen

Details

• Internal ID: 33f6e5bd-6983-4373-86f6-5294a7a27951
• Taxonomy: Hydrocarbons > Polycyclic hydrocarbons
• IUPAC Name: 4,7,7-trimethylbicyclo[2.2.1]hept-1-ene
• InChI: InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4H,5-7H2,1-3H3
• InChI Key: OFHLIUVCKJEGQG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.9542	95.42%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.7241	72.41%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.8750	87.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8999	89.99%
P-glycoprotein inhibitior	-	0.9820	98.20%
P-glycoprotein substrate	-	0.9745	97.45%
CYP3A4 substrate	-	0.6018	60.18%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7857	78.57%
CYP3A4 inhibition	-	0.9221	92.21%
CYP2C9 inhibition	-	0.8370	83.70%
CYP2C19 inhibition	-	0.8050	80.50%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.8411	84.11%
CYP2C8 inhibition	-	0.8835	88.35%
CYP inhibitory promiscuity	-	0.6855	68.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Warning	0.4694	46.94%
Eye corrosion	-	0.9375	93.75%
Eye irritation	+	0.9768	97.68%
Skin irritation	+	0.5400	54.00%
Skin corrosion	-	0.9817	98.17%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6945	69.45%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6823	68.23%
skin sensitisation	+	0.8672	86.72%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6312	63.12%
Acute Oral Toxicity (c)	III	0.6421	64.21%
Estrogen receptor binding	-	0.9603	96.03%
Androgen receptor binding	-	0.6786	67.86%
Thyroid receptor binding	-	0.9043	90.43%
Glucocorticoid receptor binding	-	0.9265	92.65%
Aromatase binding	-	0.8367	83.67%
PPAR gamma	-	0.9197	91.97%
Honey bee toxicity	-	0.9267	92.67%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.02%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.32%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.84%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.31%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.78%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.28%	95.56%

Plants that contains it

• Chrysanthemum morifolium

Cross-Links

• PubChem: 129848108
• LOTUS: LTS0240585
• wikiData: Q105191040