3-Bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol

Details

• Internal ID: f99b031f-a7d3-44e7-ba38-8abd2a73bdf7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 3-bromo-9-(bromomethylidene)-1,1,5-trimethylspiro[5.5]undec-10-en-5-ol
• InChI: InChI=1S/C15H22Br2O/c1-13(2)8-12(17)9-14(3,18)15(13)6-4-11(10-16)5-7-15/h4,6,10,12,18H,5,7-9H2,1-3H3
• InChI Key: AAUMBOCDCYMWBT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O
• Molecular Weight: 378.14 g/mol
• Exact Mass: 378.00169 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.94
• 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	+	0.9949	99.49%
Caco-2	+	0.8607	86.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4729	47.29%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6638	66.38%
P-glycoprotein inhibitior	-	0.9616	96.16%
P-glycoprotein substrate	-	0.7905	79.05%
CYP3A4 substrate	+	0.5876	58.76%
CYP2C9 substrate	-	0.7925	79.25%
CYP2D6 substrate	-	0.8126	81.26%
CYP3A4 inhibition	-	0.8743	87.43%
CYP2C9 inhibition	-	0.6078	60.78%
CYP2C19 inhibition	-	0.7140	71.40%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.8586	85.86%
CYP2C8 inhibition	-	0.7915	79.15%
CYP inhibitory promiscuity	-	0.8364	83.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8684	86.84%
Carcinogenicity (trinary)	Non-required	0.5841	58.41%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.8085	80.85%
Skin irritation	+	0.5443	54.43%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7158	71.58%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5568	55.68%
skin sensitisation	+	0.5736	57.36%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8098	80.98%
Acute Oral Toxicity (c)	III	0.7628	76.28%
Estrogen receptor binding	+	0.5565	55.65%
Androgen receptor binding	+	0.6443	64.43%
Thyroid receptor binding	-	0.5604	56.04%
Glucocorticoid receptor binding	-	0.4670	46.70%
Aromatase binding	+	0.5609	56.09%
PPAR gamma	-	0.5811	58.11%
Honey bee toxicity	-	0.8978	89.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.72%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.06%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.74%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.14%	94.75%
CHEMBL4208	P20618	Proteasome component C5	84.93%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.80%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	82.42%	91.49%
CHEMBL1871	P10275	Androgen Receptor	81.25%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5260335
• LOTUS: LTS0266658
• wikiData: Q104908363