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

Details

• Internal ID: 30863dbb-fb24-4589-b27f-785afbde719f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-methyl-5-(1,2,2-trimethylcyclopentyl)benzene-1,2-diol
• InChI: InChI=1S/C15H22O2/c1-10-8-11(9-12(16)13(10)17)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3
• InChI Key: RAIWLVBQMWXTFS-UHFFFAOYSA-N
• Popularity: 0 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	+	0.9942	99.42%
Caco-2	+	0.9320	93.20%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8439	84.39%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7627	76.27%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.9448	94.48%
CYP3A4 substrate	-	0.5628	56.28%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.6639	66.39%
CYP3A4 inhibition	-	0.7792	77.92%
CYP2C9 inhibition	-	0.7147	71.47%
CYP2C19 inhibition	-	0.8134	81.34%
CYP2D6 inhibition	-	0.8740	87.40%
CYP1A2 inhibition	+	0.5414	54.14%
CYP2C8 inhibition	-	0.8972	89.72%
CYP inhibitory promiscuity	-	0.7168	71.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5649	56.49%
Eye corrosion	-	0.9113	91.13%
Eye irritation	+	0.8938	89.38%
Skin irritation	-	0.5614	56.14%
Skin corrosion	-	0.8494	84.94%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5414	54.14%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	+	0.5610	56.10%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.9102	91.02%
Acute Oral Toxicity (c)	III	0.8076	80.76%
Estrogen receptor binding	-	0.4823	48.23%
Androgen receptor binding	+	0.6832	68.32%
Thyroid receptor binding	+	0.6451	64.51%
Glucocorticoid receptor binding	+	0.6483	64.83%
Aromatase binding	-	0.5640	56.40%
PPAR gamma	-	0.5862	58.62%
Honey bee toxicity	-	0.9704	97.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	98.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.50%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.69%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.88%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.85%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.62%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.16%	91.07%
CHEMBL233	P35372	Mu opioid receptor	80.35%	97.93%

Plants that contains it

• Mastigophora diclados

Cross-Links

• PubChem: 14769523
• LOTUS: LTS0225405
• wikiData: Q105232644