beta-Terpineol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	653fed5d-6365-4e8b-9763-ac573edce850
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
SMILES (Canonical)	CC(=C)C1CCC(CC1)(C)O
SMILES (Isomeric)	CC(=C)C1CCC(CC1)(C)O
InChI	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3
InChI Key	RUJPNZNXGCHGID-UHFFFAOYSA-N
Popularity	72 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₀H₁₈O
Molecular Weight	154.25 g/mol
Exact Mass	154.135765193 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.50
Atomic LogP (AlogP)	2.50
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

Top

138-87-4

cis-beta-Terpineol

trans-beta-Terpineol

p-Menth-8-en-1-ol

Terpinol, beta-

Cyclohexanol, 1-methyl-4-(1-methylethenyl)-

1-Methyl-4-(1-methylethenyl)cyclohexanol

cis-.beta.-Terpineol

trans-.beta.-terpineol

t-Menth-1-en-8-ol

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8105	81.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4973	49.73%
OATP2B1 inhibitior	-	0.8368	83.68%
OATP1B1 inhibitior	+	0.9656	96.56%
OATP1B3 inhibitior	+	0.9235	92.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9357	93.57%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9377	93.77%
CYP3A4 substrate	-	0.5549	55.49%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7630	76.30%
CYP3A4 inhibition	-	0.8204	82.04%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8552	85.52%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.8496	84.96%
CYP2C8 inhibition	-	0.9601	96.01%
CYP inhibitory promiscuity	-	0.9435	94.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5781	57.81%
Eye corrosion	-	0.8652	86.52%
Eye irritation	+	0.9719	97.19%
Skin irritation	+	0.7120	71.20%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.7937	79.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6281	62.81%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6410	64.10%
skin sensitisation	+	0.8735	87.35%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6182	61.82%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6548	65.48%
Acute Oral Toxicity (c)	III	0.8489	84.89%
Estrogen receptor binding	-	0.8732	87.32%
Androgen receptor binding	-	0.8417	84.17%
Thyroid receptor binding	-	0.8320	83.20%
Glucocorticoid receptor binding	-	0.7539	75.39%
Aromatase binding	-	0.8463	84.63%
PPAR gamma	-	0.8858	88.58%
Honey bee toxicity	-	0.8992	89.92%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9565	95.65%

Targets

Top

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
CHEMBL4040	P28482	MAP kinase ERK2	96.36%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.32%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.34%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.17%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.92%	92.94%
CHEMBL1871	P10275	Androgen Receptor	80.83%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.82%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.26%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%

Plants that contains it

Top

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 sibirica

Agathosma betulina

Artemisia arborescens

Asarum megacalyx

Aspalathus linearis

Atalantia buxifolia

Bupleurum scorzonerifolium