Bornyl propanoate

Details

• Internal ID: 3c1038be-3e21-47df-8bcd-365959a77e57
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] propanoate
• SMILES (Canonical): CCC(=O)OC1CC2CCC1(C2(C)C)C
• SMILES (Isomeric): CCC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C
• InChI: InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,13+/m0/s1
• InChI Key: FAFMZORPAAGQFV-OPQQBVKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (?)-Borneol propanoate
• SCHEMBL17038723
• FAFMZORPAAGQFV-OPQQBVKSSA-N
• AKOS015903352

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9444	94.44%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6576	65.76%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8788	87.88%
P-glycoprotein inhibitior	-	0.9185	91.85%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	+	0.6244	62.44%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.9214	92.14%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	-	0.7403	74.03%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.9300	93.00%
CYP2C8 inhibition	-	0.7308	73.08%
CYP inhibitory promiscuity	-	0.9248	92.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5854	58.54%
Eye corrosion	-	0.9028	90.28%
Eye irritation	+	0.7303	73.03%
Skin irritation	-	0.5321	53.21%
Skin corrosion	-	0.9845	98.45%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7036	70.36%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	+	0.7842	78.42%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.7442	74.42%
Acute Oral Toxicity (c)	III	0.7860	78.60%
Estrogen receptor binding	+	0.5549	55.49%
Androgen receptor binding	-	0.7887	78.87%
Thyroid receptor binding	-	0.6818	68.18%
Glucocorticoid receptor binding	-	0.8518	85.18%
Aromatase binding	-	0.7977	79.77%
PPAR gamma	-	0.6722	67.22%
Honey bee toxicity	-	0.8589	85.89%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5745	57.45%
Fish aquatic toxicity	+	0.9841	98.41%

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	98.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.11%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.04%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.35%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.47%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.44%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.35%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.77%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.59%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.98%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.79%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	81.45%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.31%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.28%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.10%	89.05%

Plants that contains it

• Artemisia argyi
• Artemisia montana
• Artemisia princeps

Cross-Links

• PubChem: 53393572
• NPASS: NPC138837