(+)-p-Menth-1-ene

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	d4148797-e020-4ddd-8677-ae5c943b4a89
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	(4S)-1-methyl-4-propan-2-ylcyclohexene
SMILES (Canonical)	CC1=CCC(CC1)C(C)C
SMILES (Isomeric)	CC1=CC[C@H](CC1)C(C)C
InChI	InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3/t10-/m1/s1
InChI Key	FAMJUFMHYAFYNU-SNVBAGLBSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈
Molecular Weight	138.25 g/mol
Exact Mass	138.140850574 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	3.40
Atomic LogP (AlogP)	3.39
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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(-)-Carvomenthene

(S)-1-p-menthene

499-94-5

(4S)-1-p-menthene

(-)-p-Mentha-1-ene

(4S)-1-methyl-4-propan-2-ylcyclohexene

p-Menth-1-ene, (R)-()-

(R)-4-(Isopropyl)-1-methylcyclohexene

(S)-carvomenthene

(-)-p-Menth-1-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	+	0.9924	99.24%
Caco-2	+	0.9139	91.39%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.4834	48.34%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9008	90.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9182	91.82%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9130	91.30%
CYP3A4 substrate	-	0.6527	65.27%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7415	74.15%
CYP3A4 inhibition	-	0.9482	94.82%
CYP2C9 inhibition	-	0.8961	89.61%
CYP2C19 inhibition	-	0.8944	89.44%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.7845	78.45%
CYP2C8 inhibition	-	0.9560	95.60%
CYP inhibitory promiscuity	-	0.7288	72.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Warning	0.5287	52.87%
Eye corrosion	+	0.6001	60.01%
Eye irritation	+	0.9521	95.21%
Skin irritation	+	0.8203	82.03%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5292	52.92%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.9363	93.63%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.5865	58.65%
Acute Oral Toxicity (c)	III	0.7058	70.58%
Estrogen receptor binding	-	0.9822	98.22%
Androgen receptor binding	-	0.8029	80.29%
Thyroid receptor binding	-	0.9206	92.06%
Glucocorticoid receptor binding	-	0.8827	88.27%
Aromatase binding	-	0.9197	91.97%
PPAR gamma	-	0.9172	91.72%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	86.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.45%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.34%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.33%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.92%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.78%	91.11%

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.