Acetylelatol

Details

• Internal ID: 4a9d9752-e8eb-437f-bad1-a158851494aa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: [(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-yl] acetate
• InChI: InChI=1S/C17H24BrClO2/c1-10-6-7-17(9-13(10)19)11(2)8-14(21-12(3)20)15(18)16(17,4)5/h14-15H,2,6-9H2,1,3-5H3/t14-,15-,17+/m0/s1
• InChI Key: GQCHYEJJCOTYBA-YQQAZPJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄BrClO₂
• Molecular Weight: 375.70 g/mol
• Exact Mass: 374.06482 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• ((3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro(5.5)undec-9-en-3-yl) acetate
• [(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-yl] acetate
• RefChem:109144
• 55196-02-6
• CHEMBL449240

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6689	66.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7092	70.92%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.8642	86.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7195	71.95%
P-glycoprotein inhibitior	-	0.7579	75.79%
P-glycoprotein substrate	-	0.8655	86.55%
CYP3A4 substrate	+	0.6810	68.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.7118	71.18%
CYP2C9 inhibition	-	0.7160	71.60%
CYP2C19 inhibition	-	0.5522	55.22%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.8569	85.69%
CYP2C8 inhibition	-	0.6138	61.38%
CYP inhibitory promiscuity	-	0.8606	86.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7415	74.15%
Carcinogenicity (trinary)	Non-required	0.5057	50.57%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.7194	71.94%
Skin irritation	-	0.5726	57.26%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4325	43.25%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5368	53.68%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7204	72.04%
Acute Oral Toxicity (c)	III	0.7539	75.39%
Estrogen receptor binding	+	0.5718	57.18%
Androgen receptor binding	+	0.5759	57.59%
Thyroid receptor binding	-	0.5220	52.20%
Glucocorticoid receptor binding	+	0.6592	65.92%
Aromatase binding	+	0.5846	58.46%
PPAR gamma	-	0.5368	53.68%
Honey bee toxicity	-	0.7393	73.93%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.56%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.77%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.90%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.84%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	85.33%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.33%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.00%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.91%	95.56%
CHEMBL5028	O14672	ADAM10	81.69%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.64%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	81.60%	95.38%
CHEMBL2581	P07339	Cathepsin D	80.70%	98.95%

Plants that contains it

• Elaphoglossum yungense

Cross-Links

• PubChem: 11588882
• LOTUS: LTS0052908
• wikiData: Q105351297