(1R,5R,6S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol

Details

• Internal ID: e6269bea-94d9-4bda-9cfe-0da8cec6228e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,5R,6S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol
• InChI: InChI=1S/C15H22BrClO2/c1-12(2)9(16)7-10(18)14(4)15(12)6-5-13(3,17)11(8-15)19-14/h7,10-11,18H,5-6,8H2,1-4H3/t10-,11?,13?,14-,15-/m1/s1
• InChI Key: DQGHGRXDZHRTFQ-PPOPTFKFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂BrClO₂
• Molecular Weight: 349.69 g/mol
• Exact Mass: 348.04917 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6848	68.48%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4926	49.26%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6841	68.41%
P-glycoprotein inhibitior	-	0.8971	89.71%
P-glycoprotein substrate	-	0.8256	82.56%
CYP3A4 substrate	+	0.5608	56.08%
CYP2C9 substrate	-	0.7895	78.95%
CYP2D6 substrate	-	0.7466	74.66%
CYP3A4 inhibition	-	0.8230	82.30%
CYP2C9 inhibition	-	0.7479	74.79%
CYP2C19 inhibition	-	0.6424	64.24%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.6852	68.52%
CYP2C8 inhibition	-	0.7789	77.89%
CYP inhibitory promiscuity	-	0.6118	61.18%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7759	77.59%
Carcinogenicity (trinary)	Non-required	0.4709	47.09%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.6200	62.00%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6967	69.67%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5930	59.30%
skin sensitisation	-	0.6882	68.82%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6327	63.27%
Estrogen receptor binding	+	0.6701	67.01%
Androgen receptor binding	-	0.4930	49.30%
Thyroid receptor binding	+	0.6238	62.38%
Glucocorticoid receptor binding	+	0.5760	57.60%
Aromatase binding	+	0.6490	64.90%
PPAR gamma	+	0.6239	62.39%
Honey bee toxicity	-	0.6994	69.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	96.89%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.72%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.76%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.33%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.97%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.66%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187652
• LOTUS: LTS0048039
• wikiData: Q104986927