1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene

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	aeac7d77-e6f6-4747-8efb-985ce25f5966
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	1-methyl-4-(1,2,2-trimethylcyclopentyl)benzene
SMILES (Canonical)	CC1=CC=C(C=C1)C2(CCCC2(C)C)C
SMILES (Isomeric)	CC1=CC=C(C=C1)C2(CCCC2(C)C)C
InChI	InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3
InChI Key	SLKPBCXNFNIJSV-UHFFFAOYSA-N
Popularity	90 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂
Molecular Weight	202.33 g/mol
Exact Mass	202.172150702 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	5.50
Atomic LogP (AlogP)	4.46
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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Toluene, p-(1,2,2-trimethylcyclopentyl)-, (R)-(+)-

DTXSID60864726

p-(1,2,2-Trimethylcyclopentyl)toluene

FT-0695372

FT-0772098

51773-81-0

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	+	0.9934	99.34%
Caco-2	+	0.9814	98.14%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.5018	50.18%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6914	69.14%
P-glycoprotein inhibitior	-	0.9691	96.91%
P-glycoprotein substrate	-	0.9586	95.86%
CYP3A4 substrate	-	0.6157	61.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6793	67.93%
CYP3A4 inhibition	-	0.9113	91.13%
CYP2C9 inhibition	-	0.8942	89.42%
CYP2C19 inhibition	-	0.9131	91.31%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.8370	83.70%
CYP2C8 inhibition	-	0.9732	97.32%
CYP inhibitory promiscuity	-	0.7086	70.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4532	45.32%
Eye corrosion	-	0.7644	76.44%
Eye irritation	+	0.8422	84.22%
Skin irritation	+	0.5221	52.21%
Skin corrosion	-	0.9830	98.30%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4902	49.02%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8031	80.31%
skin sensitisation	+	0.7802	78.02%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5151	51.51%
Mitochondrial toxicity	-	0.6090	60.90%
Nephrotoxicity	-	0.5915	59.15%
Acute Oral Toxicity (c)	III	0.5863	58.63%
Estrogen receptor binding	-	0.5922	59.22%
Androgen receptor binding	+	0.5261	52.61%
Thyroid receptor binding	-	0.5553	55.53%
Glucocorticoid receptor binding	-	0.8533	85.33%
Aromatase binding	-	0.6591	65.91%
PPAR gamma	-	0.6769	67.69%
Honey bee toxicity	-	0.9703	97.03%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9967	99.67%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.64%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.71%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	82.46%	92.51%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.32%	90.93%

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.

Aloysia citrodora

Atalantia buxifolia

Bazzania angustifolia

Carpesium abrotanoides

Chamaecyparis thyoides

Chuquiraga spinosa

Croton eluteria

Cupressus bakeri