(4-Methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) acetate

Details

• Internal ID: eded125a-be35-4a5e-ac3b-f0cd372f3200
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) acetate
• SMILES (Canonical): CC1CC(C2(C1C2)C(C)C)OC(=O)C
• SMILES (Isomeric): CC1CC(C2(C1C2)C(C)C)OC(=O)C
• InChI: InChI=1S/C12H20O2/c1-7(2)12-6-10(12)8(3)5-11(12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3
• InChI Key: AOMMSUWGNMJJJK-UHFFFAOYSA-N
• Popularity: 8 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: 2.90
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7687	76.87%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7205	72.05%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9568	95.68%
P-glycoprotein inhibitior	-	0.9529	95.29%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	+	0.5745	57.45%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.8643	86.43%
CYP2C9 inhibition	-	0.8782	87.82%
CYP2C19 inhibition	-	0.6228	62.28%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.8674	86.74%
CYP2C8 inhibition	-	0.9228	92.28%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7830	78.30%
Carcinogenicity (trinary)	Non-required	0.5471	54.71%
Eye corrosion	-	0.8999	89.99%
Eye irritation	+	0.9058	90.58%
Skin irritation	+	0.6174	61.74%
Skin corrosion	-	0.9761	97.61%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6215	62.15%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.7724	77.24%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.4501	45.01%
Acute Oral Toxicity (c)	III	0.3886	38.86%
Estrogen receptor binding	-	0.7900	79.00%
Androgen receptor binding	-	0.6613	66.13%
Thyroid receptor binding	-	0.7467	74.67%
Glucocorticoid receptor binding	-	0.8106	81.06%
Aromatase binding	-	0.8959	89.59%
PPAR gamma	-	0.8247	82.47%
Honey bee toxicity	-	0.6702	67.02%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9826	98.26%

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	98.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.27%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.19%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	90.85%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.77%	91.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.42%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.05%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.93%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.24%	97.21%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.64%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.06%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.57%	96.95%
CHEMBL2581	P07339	Cathepsin D	80.63%	98.95%

Plants that contains it

• Helichrysum ambiguum

Cross-Links

• PubChem: 129719649
• LOTUS: LTS0029851
• wikiData: Q104915788