(1R,8R,9R)-8,9-dichloro-2,2,9-trimethyltricyclo[6.3.1.01,6]dodec-5-ene-4,7-dione

Details

• Internal ID: 05c877a0-ac4f-4e20-9bd4-2450baf9f971
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,8R,9R)-8,9-dichloro-2,2,9-trimethyltricyclo[6.3.1.01,6]dodec-5-ene-4,7-dione
• InChI: InChI=1S/C15H18Cl2O2/c1-12(2)7-9(18)6-10-11(19)15(17)8-14(10,12)5-4-13(15,3)16/h6H,4-5,7-8H2,1-3H3/t13-,14+,15-/m1/s1
• InChI Key: IMYMREBWZJNBQX-QLFBSQMISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈Cl₂O₂
• Molecular Weight: 301.20 g/mol
• Exact Mass: 300.0683852 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.8354	83.54%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7316	73.16%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7427	74.27%
P-glycoprotein inhibitior	-	0.9274	92.74%
P-glycoprotein substrate	-	0.9239	92.39%
CYP3A4 substrate	+	0.5730	57.30%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8446	84.46%
CYP3A4 inhibition	-	0.8931	89.31%
CYP2C9 inhibition	-	0.7091	70.91%
CYP2C19 inhibition	-	0.7359	73.59%
CYP2D6 inhibition	-	0.9198	91.98%
CYP1A2 inhibition	-	0.8956	89.56%
CYP2C8 inhibition	-	0.9404	94.04%
CYP inhibitory promiscuity	-	0.7681	76.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.5330	53.30%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.7837	78.37%
Skin irritation	-	0.5224	52.24%
Skin corrosion	-	0.9185	91.85%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6958	69.58%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5979	59.79%
skin sensitisation	+	0.5639	56.39%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7491	74.91%
Acute Oral Toxicity (c)	III	0.6529	65.29%
Estrogen receptor binding	-	0.5605	56.05%
Androgen receptor binding	+	0.6785	67.85%
Thyroid receptor binding	-	0.5156	51.56%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5289	52.89%
PPAR gamma	-	0.5390	53.90%
Honey bee toxicity	-	0.7923	79.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
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
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.97%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.40%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.19%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	85.22%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.15%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.76%	85.30%
CHEMBL4208	P20618	Proteasome component C5	83.24%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.73%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71518616
• LOTUS: LTS0170335
• wikiData: Q105116002