Bornyl acetate, (-)-

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	83ffdf5f-bd42-4289-9b42-0852650ef8fb
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] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
InChI Key	KGEKLUUHTZCSIP-HOSYDEDBSA-N
Popularity	114 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₂₀O₂
Molecular Weight	196.29 g/mol
Exact Mass	196.146329876 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	3.30
Atomic LogP (AlogP)	2.76
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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5655-61-8

L-bornyl acetate

(-)-Borneol acetate

Bornyl acetate, (-)-

Levo-bornyl acetate

UNII-24QAP1VCUX

24QAP1VCUX

Borneol, acetate, (1S,2R,4S)-(-)-

EINECS 227-101-4

BORNYL ACETATE, L-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8764	87.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7367	73.67%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9204	92.04%
P-glycoprotein inhibitior	-	0.9504	95.04%
P-glycoprotein substrate	-	0.9580	95.80%
CYP3A4 substrate	+	0.6025	60.25%
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	-	0.8569	85.69%
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	+	0.8582	85.82%
Skin irritation	+	0.7865	78.65%
Skin corrosion	-	0.9770	97.70%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7072	70.72%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5533	55.33%
skin sensitisation	+	0.7661	76.61%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6210	62.10%
Acute Oral Toxicity (c)	IV	0.4812	48.12%
Estrogen receptor binding	-	0.4915	49.15%
Androgen receptor binding	-	0.7982	79.82%
Thyroid receptor binding	-	0.7302	73.02%
Glucocorticoid receptor binding	-	0.8465	84.65%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	-	0.7600	76.00%
Honey bee toxicity	-	0.7488	74.88%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9727	97.27%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.38%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.20%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	88.41%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.98%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.95%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.36%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.44%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Abies alba

Abies firma

Abies grandis

Abies sachalinensis var. mayriana