6-Camphenone

Details

• Internal ID: 6b2dac0b-dcd2-4dd0-994c-5d1c432560de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 6,6-dimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one
• SMILES (Canonical): CC1(C2CC(C1=C)CC2=O)C
• SMILES (Isomeric): CC1(C2CC(C1=C)CC2=O)C
• InChI: InChI=1S/C10H14O/c1-6-7-4-8(9(11)5-7)10(6,2)3/h7-8H,1,4-5H2,2-3H3
• InChI Key: ANYFZDNBRIMCPS-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• ANYFZDNBRIMCPS-UHFFFAOYSA-N
• Q67879642

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.5347	53.47%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5066	50.66%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.8804	88.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9085	90.85%
P-glycoprotein inhibitior	-	0.9677	96.77%
P-glycoprotein substrate	-	0.9176	91.76%
CYP3A4 substrate	-	0.5389	53.89%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8166	81.66%
CYP3A4 inhibition	-	0.8158	81.58%
CYP2C9 inhibition	-	0.9134	91.34%
CYP2C19 inhibition	-	0.6057	60.57%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.7986	79.86%
CYP2C8 inhibition	-	0.9652	96.52%
CYP inhibitory promiscuity	-	0.8433	84.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7717	77.17%
Carcinogenicity (trinary)	Non-required	0.5283	52.83%
Eye corrosion	-	0.8817	88.17%
Eye irritation	+	0.9866	98.66%
Skin irritation	+	0.6811	68.11%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.8824	88.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.7402	74.02%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7282	72.82%
skin sensitisation	+	0.8969	89.69%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7362	73.62%
Acute Oral Toxicity (c)	III	0.5957	59.57%
Estrogen receptor binding	-	0.9066	90.66%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.8605	86.05%
Glucocorticoid receptor binding	-	0.7900	79.00%
Aromatase binding	-	0.8465	84.65%
PPAR gamma	-	0.8573	85.73%
Honey bee toxicity	-	0.7807	78.07%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	83.49%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.99%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.68%	97.25%

Plants that contains it

• Diplotaenia cachrydifolia

Cross-Links

• PubChem: 14088350
• LOTUS: LTS0051658
• wikiData: Q67879642