(L)-alpha-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	b9afbf49-bda6-4e7e-ae75-2270fa3bcda5
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1
InChI Key	WUOACPNHFRMFPN-SECBINFHSA-N
Popularity	155 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	1.80
Atomic LogP (AlogP)	2.50
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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(L)-alpha-Terpineol

(S)-(-)-Terpineol

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol

L-.alpha.-Terpineol

L-alpha-TERPINEOL

.alpha.-Terpineol, (-)-

p-Menth-1-en-8-ol, (S)-(-)-

DTXSID5052672

HSDB 2683

EINECS 233-986-8

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	+	0.9916	99.16%
Caco-2	+	0.8160	81.60%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4268	42.68%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9677	96.77%
OATP1B3 inhibitior	+	0.8719	87.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9059	90.59%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.6206	62.06%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7630	76.30%
CYP3A4 inhibition	-	0.8411	84.11%
CYP2C9 inhibition	-	0.6034	60.34%
CYP2C19 inhibition	-	0.7049	70.49%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.8390	83.90%
CYP2C8 inhibition	-	0.8198	81.98%
CYP inhibitory promiscuity	-	0.7187	71.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.5811	58.11%
Eye corrosion	-	0.8463	84.63%
Eye irritation	+	0.8978	89.78%
Skin irritation	+	0.7998	79.98%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5172	51.72%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	+	0.8883	88.83%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6836	68.36%
Acute Oral Toxicity (c)	IV	0.6381	63.81%
Estrogen receptor binding	-	0.9437	94.37%
Androgen receptor binding	-	0.8927	89.27%
Thyroid receptor binding	-	0.8847	88.47%
Glucocorticoid receptor binding	-	0.8609	86.09%
Aromatase binding	-	0.9261	92.61%
PPAR gamma	-	0.8884	88.84%
Honey bee toxicity	-	0.9680	96.80%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	3.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.56%	98.95%
CHEMBL1871	P10275	Androgen Receptor	83.97%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.46%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.35%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.97%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.72%	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.

Acorus calamus

Acorus calamus var. angustatus