Chamigrenes

Details

• Internal ID: c04ad776-0c08-4707-8a88-2065cb96a0bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (4R,6S,9S,10S)-4,9-dibromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-ene
• InChI: InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h5,11-12H,6-9H2,1-4H3/t11-,12+,14+,15+/m1/s1
• InChI Key: SRHPJMQFHHBZNT-DHMWGJHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃Br₂Cl
• Molecular Weight: 398.60 g/mol
• Exact Mass: 397.98345 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.06
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (4R,6S,9S,10S)-4,9-dibromo-10-chloro-1,5,5,9-tetramethylspiro(5.5)undec-1-ene
• (4R,6S,9S,10S)-4,9-dibromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-ene
• RefChem:125001
• InChI=1/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h5,11-12H,6-9H2,1-4H3/t11-,12+,14+,15?/m1/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.7826	78.26%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.6676	66.76%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9232	92.32%
OATP1B3 inhibitior	+	0.8568	85.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4794	47.94%
P-glycoprotein inhibitior	-	0.9203	92.03%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	+	0.5811	58.11%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.8808	88.08%
CYP2C9 inhibition	-	0.7149	71.49%
CYP2C19 inhibition	-	0.6595	65.95%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.8440	84.40%
CYP2C8 inhibition	-	0.8426	84.26%
CYP inhibitory promiscuity	-	0.5503	55.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7513	75.13%
Carcinogenicity (trinary)	Non-required	0.5881	58.81%
Eye corrosion	-	0.9450	94.50%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.6885	68.85%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5380	53.80%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	+	0.6769	67.69%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6379	63.79%
Acute Oral Toxicity (c)	III	0.6156	61.56%
Estrogen receptor binding	-	0.6595	65.95%
Androgen receptor binding	-	0.5431	54.31%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	+	0.6703	67.03%
Aromatase binding	-	0.5502	55.02%
PPAR gamma	-	0.6376	63.76%
Honey bee toxicity	-	0.7571	75.71%
Biodegradation	-	0.6250	62.50%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.74%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.12%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.33%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.06%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.08%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5326149
• LOTUS: LTS0235945
• wikiData: Q105259142