2-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]phenol

Details

• Internal ID: cf12bc20-8805-4bb3-904d-81c949e2c403
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]phenol
• SMILES (Canonical): CC1=C(C=CC(=C1)C2(CCCC2(C)C)C)O
• SMILES (Isomeric): CC1=C(C=CC(=C1)[C@@]2(CCCC2(C)C)C)O
• InChI: InChI=1S/C15H22O/c1-11-10-12(6-7-13(11)16)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3/t15-/m0/s1
• InChI Key: QJUBWAMLEYNCBE-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9322	93.22%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7821	78.21%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7744	77.44%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.9262	92.62%
CYP3A4 substrate	-	0.5779	57.79%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3726	37.26%
CYP3A4 inhibition	-	0.8255	82.55%
CYP2C9 inhibition	-	0.6740	67.40%
CYP2C19 inhibition	-	0.8363	83.63%
CYP2D6 inhibition	-	0.8912	89.12%
CYP1A2 inhibition	+	0.6527	65.27%
CYP2C8 inhibition	-	0.8859	88.59%
CYP inhibitory promiscuity	-	0.6948	69.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6115	61.15%
Eye corrosion	-	0.6805	68.05%
Eye irritation	+	0.8572	85.72%
Skin irritation	+	0.5300	53.00%
Skin corrosion	-	0.8777	87.77%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5988	59.88%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6353	63.53%
skin sensitisation	+	0.5903	59.03%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.8360	83.60%
Acute Oral Toxicity (c)	III	0.7936	79.36%
Estrogen receptor binding	-	0.5398	53.98%
Androgen receptor binding	+	0.7756	77.56%
Thyroid receptor binding	+	0.5952	59.52%
Glucocorticoid receptor binding	-	0.5461	54.61%
Aromatase binding	-	0.6471	64.71%
PPAR gamma	-	0.6765	67.65%
Honey bee toxicity	-	0.9790	97.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9908	99.08%

Targets

Proven Targets:

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	97.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.08%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	89.02%	94.75%
CHEMBL4208	P20618	Proteasome component C5	88.15%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.64%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.01%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.29%	86.33%
CHEMBL233	P35372	Mu opioid receptor	80.72%	97.93%

Plants that contains it

• Herbertus aduncus

Cross-Links

• PubChem: 11470027
• LOTUS: LTS0107667
• wikiData: Q105222878