gamma-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

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Internal ID	f0c404e3-d2e5-4564-89e5-2dd5746f13e7
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	1-methyl-4-propan-2-ylidenecyclohexan-1-ol
SMILES (Canonical)	CC(=C1CCC(CC1)(C)O)C
SMILES (Isomeric)	CC(=C1CCC(CC1)(C)O)C
InChI	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3
InChI Key	NNRLDGQZIVUQTE-UHFFFAOYSA-N
Popularity	12 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈O
Molecular Weight	154.25 g/mol
Exact Mass	154.135765193 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.10
Atomic LogP (AlogP)	2.65
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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586-81-2

.gamma.-Terpineol

1-methyl-4-propan-2-ylidenecyclohexan-1-ol

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

1-methyl-4-(propan-2-ylidene)cyclohexan-1-ol

EINECS 209-584-3

UNII-5PH9U7XEWS

5PH9U7XEWS

p-menth-4(8)-en-1-ol

1-Methyl-4-(1-methylethylidene)cyclohexan-1-ol

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	+	0.9962	99.62%
Caco-2	+	0.9340	93.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4942	49.42%
OATP2B1 inhibitior	-	0.8447	84.47%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8434	84.34%
P-glycoprotein inhibitior	-	0.9728	97.28%
P-glycoprotein substrate	-	0.9738	97.38%
CYP3A4 substrate	-	0.6090	60.90%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7708	77.08%
CYP3A4 inhibition	-	0.8774	87.74%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.8797	87.97%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.8832	88.32%
CYP2C8 inhibition	-	0.9831	98.31%
CYP inhibitory promiscuity	-	0.9227	92.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5970	59.70%
Eye corrosion	-	0.8877	88.77%
Eye irritation	+	0.9968	99.68%
Skin irritation	+	0.8348	83.48%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7311	73.11%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7219	72.19%
skin sensitisation	+	0.8777	87.77%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4708	47.08%
Acute Oral Toxicity (c)	III	0.8213	82.13%
Estrogen receptor binding	-	0.9342	93.42%
Androgen receptor binding	-	0.7128	71.28%
Thyroid receptor binding	-	0.8558	85.58%
Glucocorticoid receptor binding	-	0.8036	80.36%
Aromatase binding	-	0.8740	87.40%
PPAR gamma	-	0.8999	89.99%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9322	93.22%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.08%	85.30%

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 sibirica

Alcea rosea

Alpinia roxburghii

Angelica archangelica