(4S,9R,10R)-4,10-dibromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-9-ol

Details

• Internal ID: 86b4fde3-27ed-4e33-aab7-5d2bff6cf292
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (4S,9R,10R)-4,10-dibromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-9-ol
• InChI: InChI=1S/C15H24Br2O/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12+,14+,15?/m0/s1
• InChI Key: XKZBJLLGSVRRPF-KCGXDXBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄Br₂O
• Molecular Weight: 380.16 g/mol
• Exact Mass: 380.01734 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 1
• 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	+	0.9955	99.55%
Caco-2	+	0.7557	75.57%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4919	49.19%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9309	93.09%
OATP1B3 inhibitior	+	0.8425	84.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7191	71.91%
P-glycoprotein inhibitior	-	0.9259	92.59%
P-glycoprotein substrate	-	0.9262	92.62%
CYP3A4 substrate	+	0.5652	56.52%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.7910	79.10%
CYP3A4 inhibition	-	0.7831	78.31%
CYP2C9 inhibition	-	0.7028	70.28%
CYP2C19 inhibition	-	0.8095	80.95%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8905	89.05%
CYP2C8 inhibition	-	0.9197	91.97%
CYP inhibitory promiscuity	-	0.8537	85.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8672	86.72%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.6937	69.37%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6668	66.68%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	+	0.5601	56.01%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6214	62.14%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	-	0.7249	72.49%
Androgen receptor binding	-	0.6355	63.55%
Thyroid receptor binding	-	0.5459	54.59%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	-	0.6452	64.52%
PPAR gamma	-	0.8090	80.90%
Honey bee toxicity	-	0.8809	88.09%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.94%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.73%	100.00%
CHEMBL1871	P10275	Androgen Receptor	86.86%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.45%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	83.28%	95.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.79%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.91%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	80.04%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190732
• LOTUS: LTS0095852
• wikiData: Q105329788