endo-(-)-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl isobutyrate

Details

• Internal ID: 7ce64115-a454-410b-9f9a-de3b5719d307
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
• InChI: InChI=1S/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3
• InChI Key: KRKIAJBQOUBNSE-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Borneol isobutyrate
• EINECS 287-871-2
• 85586-66-9
• SCHEMBL1628256
• DTXSID30868918
• KRKIAJBQOUBNSE-UHFFFAOYSA-N
• endo-(-)-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl isobutyrate
• FT-0627339
• 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL 2-METHYLPROPANOATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8659	86.59%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7367	73.67%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9116	91.16%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9358	93.58%
P-glycoprotein inhibitior	-	0.8876	88.76%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	+	0.5893	58.93%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.9384	93.84%
CYP2C9 inhibition	-	0.9218	92.18%
CYP2C19 inhibition	-	0.7031	70.31%
CYP2D6 inhibition	-	0.9606	96.06%
CYP1A2 inhibition	-	0.9317	93.17%
CYP2C8 inhibition	-	0.8906	89.06%
CYP inhibitory promiscuity	-	0.9791	97.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5651	56.51%
Eye corrosion	-	0.8685	86.85%
Eye irritation	-	0.5869	58.69%
Skin irritation	+	0.7865	78.65%
Skin corrosion	-	0.9770	97.70%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7223	72.23%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5069	50.69%
skin sensitisation	+	0.7661	76.61%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.4758	47.58%
Acute Oral Toxicity (c)	IV	0.4812	48.12%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	-	0.6940	69.40%
Thyroid receptor binding	-	0.5719	57.19%
Glucocorticoid receptor binding	-	0.7638	76.38%
Aromatase binding	-	0.7627	76.27%
PPAR gamma	-	0.6994	69.94%
Honey bee toxicity	-	0.7158	71.58%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9727	97.27%

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	97.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.16%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.63%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.05%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.04%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.85%	92.62%
CHEMBL299	P17252	Protein kinase C alpha	84.66%	98.03%
CHEMBL268	P43235	Cathepsin K	82.45%	96.85%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.78%	96.38%

Plants that contains it

• Artemisia salsoloides

Cross-Links

• PubChem: 91226
• LOTUS: LTS0178041
• wikiData: Q105145061