beta-Isocyclolavandulyl acetate

Details

• Internal ID: 8ad5bf79-4e45-4f59-ad42-38cb74cf8386
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate
• InChI: InChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5,9H,6-8H2,1-4H3/t9-/m1/s1
• InChI Key: QHJKSPVTMXZZCA-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• ((6R)-4,4,6-trimethylcyclohexen-1-yl)methyl acetate
• [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate
• beta-Isocyclolavandulyl acetate
• RefChem:119410
• b-Isocyclolavandulyl acetate
• b-Isocyclolavandulyl acetic acid
• beta-Isocyclolavandulyl acetic acid
• 866494-88-4
• QHJKSPVTMXZZCA-SECBINFHSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8516	85.16%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7292	72.92%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	-	0.2910	29.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8111	81.11%
P-glycoprotein inhibitior	-	0.9431	94.31%
P-glycoprotein substrate	-	0.9232	92.32%
CYP3A4 substrate	+	0.5246	52.46%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.8590	85.90%
CYP2C19 inhibition	-	0.7344	73.44%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.7217	72.17%
CYP2C8 inhibition	-	0.8715	87.15%
CYP inhibitory promiscuity	-	0.5703	57.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6157	61.57%
Carcinogenicity (trinary)	Warning	0.5181	51.81%
Eye corrosion	-	0.9002	90.02%
Eye irritation	+	0.9203	92.03%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9932	99.32%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4550	45.50%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.7654	76.54%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5997	59.97%
Acute Oral Toxicity (c)	III	0.5650	56.50%
Estrogen receptor binding	-	0.9157	91.57%
Androgen receptor binding	-	0.8118	81.18%
Thyroid receptor binding	-	0.7628	76.28%
Glucocorticoid receptor binding	-	0.8295	82.95%
Aromatase binding	-	0.8119	81.19%
PPAR gamma	-	0.8780	87.80%
Honey bee toxicity	-	0.9078	90.78%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6005	60.05%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.28%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.50%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.41%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%

Plants that contains it

• Ferula paniculata

Cross-Links

• PubChem: 91750007
• LOTUS: LTS0113660
• wikiData: Q105220964