2-Methyl-5-(1,2,2-trimethylcyclopentyl)benzene-1,4-diol

Details

• Internal ID: a0386148-773b-4a93-925e-0d64df9e0ec5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-(1,2,2-trimethylcyclopentyl)benzene-1,4-diol
• InChI: InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3
• InChI Key: GDVVPXPJALHXQC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8921	89.21%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8592	85.92%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8486	84.86%
P-glycoprotein inhibitior	-	0.9705	97.05%
P-glycoprotein substrate	-	0.9360	93.60%
CYP3A4 substrate	-	0.5623	56.23%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3726	37.26%
CYP3A4 inhibition	-	0.7256	72.56%
CYP2C9 inhibition	-	0.6117	61.17%
CYP2C19 inhibition	-	0.7720	77.20%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	+	0.7285	72.85%
CYP2C8 inhibition	-	0.9356	93.56%
CYP inhibitory promiscuity	+	0.5652	56.52%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5931	59.31%
Eye corrosion	-	0.8891	88.91%
Eye irritation	+	0.9683	96.83%
Skin irritation	-	0.5387	53.87%
Skin corrosion	-	0.9073	90.73%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5873	58.73%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6032	60.32%
skin sensitisation	+	0.4771	47.71%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8207	82.07%
Acute Oral Toxicity (c)	III	0.7887	78.87%
Estrogen receptor binding	+	0.6072	60.72%
Androgen receptor binding	+	0.5468	54.68%
Thyroid receptor binding	+	0.5445	54.45%
Glucocorticoid receptor binding	-	0.5414	54.14%
Aromatase binding	-	0.6534	65.34%
PPAR gamma	-	0.5625	56.25%
Honey bee toxicity	-	0.9741	97.41%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	95.97%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	89.94%	94.75%
CHEMBL4208	P20618	Proteasome component C5	89.76%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.78%	93.40%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.56%	91.79%
CHEMBL233	P35372	Mu opioid receptor	84.78%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.07%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.11%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.84%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.49%	99.15%

Plants that contains it

• Lejeunea aquatica

Cross-Links

• PubChem: 11356756
• LOTUS: LTS0202140
• wikiData: Q105006981