(-)-alpha-Pinene

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	09e3099b-2922-4964-b5ee-352f2173a3ae
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name	(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILES (Canonical)	CC1=CCC2CC1C2(C)C
SMILES (Isomeric)	CC1=CC[C@H]2C[C@@H]1C2(C)C
InChI	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
InChI Key	GRWFGVWFFZKLTI-IUCAKERBSA-N
Popularity	1,090 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₆
Molecular Weight	136.23 g/mol
Exact Mass	136.125200510 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	2.80
Atomic LogP (AlogP)	3.00
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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7785-26-4

(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

(-)-2-Pinene

TZR3GM95PR

DTXSID2029290

CHEBI:28660

DTXCID009290

FEMA NO. 2902, (-)-

(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

(1S,5S)-2,6,6-Trimethylbicyclo(3.1.1)hept-2-ene

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	+	0.9941	99.41%
Caco-2	+	0.6490	64.90%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.6933	69.33%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9024	90.24%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9140	91.40%
P-glycoprotein inhibitior	-	0.9749	97.49%
P-glycoprotein substrate	-	0.9284	92.84%
CYP3A4 substrate	-	0.5864	58.64%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7846	78.46%
CYP3A4 inhibition	-	0.8558	85.58%
CYP2C9 inhibition	-	0.7584	75.84%
CYP2C19 inhibition	-	0.6577	65.77%
CYP2D6 inhibition	-	0.8950	89.50%
CYP1A2 inhibition	-	0.8844	88.44%
CYP2C8 inhibition	-	0.9590	95.90%
CYP inhibitory promiscuity	-	0.5287	52.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.4741	47.41%
Eye corrosion	-	0.8107	81.07%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.5781	57.81%
Skin corrosion	-	0.9041	90.41%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5110	51.10%
Micronuclear	-	0.9641	96.41%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.8521	85.21%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5437	54.37%
Nephrotoxicity	-	0.7361	73.61%
Acute Oral Toxicity (c)	III	0.8258	82.58%
Estrogen receptor binding	-	0.9178	91.78%
Androgen receptor binding	-	0.8454	84.54%
Thyroid receptor binding	-	0.8973	89.73%
Glucocorticoid receptor binding	-	0.8895	88.95%
Aromatase binding	-	0.9220	92.20%
PPAR gamma	-	0.8581	85.81%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	89.36%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.67%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.52%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.35%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.55%	97.25%

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.