Camphorquinone

Details

• Internal ID: af2c645c-47bb-4d76-8aa9-448134ed22e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
• SMILES (Canonical): CC1(C2CCC1(C(=O)C2=O)C)C
• SMILES (Isomeric): CC1(C2CCC1(C(=O)C2=O)C)C
• InChI: InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
• InChI Key: VNQXSTWCDUXYEZ-UHFFFAOYSA-N
• Popularity: 1,023 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 10373-78-1
• DL-CAMPHORQUINONE
• 2,3-Bornanedione
• 1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione
• Camphoroquinone
• bornane-2,3-dione
• 465-29-2
• Camphor quinone
• (+/-)-Camphorquinone
• Camphoquinone
• Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-
• (1R)-(-)-Camphorquinone
• Campherquinone
• dl-Bornane-2,3-dione
• (1S)-(+)-Camphorquinone
• (+)-Camphorquinone
• CCRIS 5320
• CCRIS 6299
• DTXSID7049394
• CHEBI:34607
• NSC 285
• EINECS 207-363-6
• EINECS 233-814-1
• AI3-25044
• Bicyclo(2.2.1)heptane-2,3-dione, 1,7,7-trimethyl-
• Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-, (1R)-
• Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-, (1S)-
• 1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione bornane-2,3-dione
• (-)-2,3-Bornanedione
• Bicyclo[2.2.1]heptane-2, 1,7,7-trimethyl-
• 1,7,7-trimethylbicyclo(2.2.1)heptan-2,3-dione
• UNII-RAL3591W33
• NSC-285
• (1R)-(-)-2,3-Bornanedione
• Bicyclo(2.2.1)heptane-2,3-dione, 1,7,7-trimethyl-, (1S)-
• 2,3-Bornanedione;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
• MFCD00064160
• 3-Ketocamphor
• dl-Camphoroquinone
• rac-Camphorquinone
• NSC 402031
• NSC-402031
• 4RS)-Camphorquinone
• 1,7,7-trimethylnorbornane-2,3-dione
• (+/-) camphorquinone
• SCHEMBL15201
• (1RS, 4RS)-Camphorquinone
• CHEMBL301431
• NSC285
• DTXCID4029353
• (1S)-(+)-2,3-Bornanedione
• Tox21_202961
• BBL012870
• NSC402031
• STK803340
• AKOS001042401
• AKOS016037995
• LMPR0102120030
• NCGC00260507-01
• AS-15119
• SY036381
• CAS-10373-78-1
• LS-163205
• LS-167472
• AM20070444
• C1660
• CS-0127185
• FT-0605273
• FT-0623434
• FT-0624462
• FT-0625447
• FT-0625448
• EN300-17476
• N11921
• A849257
• 1,7,7-trimethyl-bicyclo[2.2.1]heptane-2,3-dione
• J-520412
• J-610003
• Q2698440
• 1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione #
• Z56943556
• Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-, (.+-.)-
• Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-, (.+.)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.6736	67.36%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6048	60.48%
OATP2B1 inhibitior	-	0.8449	84.49%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.9807	98.07%
P-glycoprotein substrate	-	0.9666	96.66%
CYP3A4 substrate	-	0.5509	55.09%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8186	81.86%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.8797	87.97%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.8062	80.62%
CYP2C8 inhibition	-	0.9896	98.96%
CYP inhibitory promiscuity	-	0.9660	96.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5643	56.43%
Eye corrosion	-	0.8584	85.84%
Eye irritation	+	0.9350	93.50%
Skin irritation	+	0.7252	72.52%
Skin corrosion	-	0.7869	78.69%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7031	70.31%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7345	73.45%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7039	70.39%
Nephrotoxicity	+	0.7404	74.04%
Acute Oral Toxicity (c)	III	0.6025	60.25%
Estrogen receptor binding	-	0.8812	88.12%
Androgen receptor binding	-	0.5530	55.30%
Thyroid receptor binding	-	0.8330	83.30%
Glucocorticoid receptor binding	-	0.9400	94.00%
Aromatase binding	-	0.8878	88.78%
PPAR gamma	-	0.8893	88.93%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8371	83.71%

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	95.12%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	93.24%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.28%	97.09%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	86.23%	95.27%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.06%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.22%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.57%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.53%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.29%	93.04%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia

Cross-Links

• PubChem: 25208
• NPASS: NPC20017
• LOTUS: LTS0244285
• wikiData: Q2698440