[(1S,2R,3S,4R)-3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

Details

• Internal ID: 38fecb2c-bcc2-42f9-9ea6-c11f6153a514
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1S,2R,3S,4R)-3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
• InChI: InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3/t8-,9-,10-,12+/m0/s1
• InChI Key: QRRSWTCVSAQEPQ-QFOLPQNPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.6608	66.08%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8100	81.00%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9342	93.42%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9282	92.82%
P-glycoprotein inhibitior	-	0.9291	92.91%
P-glycoprotein substrate	-	0.9676	96.76%
CYP3A4 substrate	+	0.6131	61.31%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.8662	86.62%
CYP2C9 inhibition	-	0.5907	59.07%
CYP2C19 inhibition	-	0.8888	88.88%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.8078	80.78%
CYP2C8 inhibition	-	0.8267	82.67%
CYP inhibitory promiscuity	-	0.9557	95.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9223	92.23%
Carcinogenicity (trinary)	Non-required	0.5298	52.98%
Eye corrosion	-	0.9565	95.65%
Eye irritation	+	0.6341	63.41%
Skin irritation	+	0.6513	65.13%
Skin corrosion	-	0.8354	83.54%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7573	75.73%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6214	62.14%
skin sensitisation	+	0.5343	53.43%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5237	52.37%
Acute Oral Toxicity (c)	III	0.6471	64.71%
Estrogen receptor binding	-	0.4926	49.26%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	-	0.6843	68.43%
Glucocorticoid receptor binding	-	0.8106	81.06%
Aromatase binding	-	0.8090	80.90%
PPAR gamma	-	0.7957	79.57%
Honey bee toxicity	-	0.7250	72.50%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	+	0.9409	94.09%

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	97.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.15%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.65%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.30%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	86.61%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.77%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.39%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.90%	89.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.39%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.14%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	80.13%	92.50%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 162914132
• LOTUS: LTS0166065
• wikiData: Q105226596