2-[2-(Hydroxymethyl)-1,2-dimethylcyclopentyl]-4-methylphenol

Details

• Internal ID: bfb5ac70-4485-4e01-a531-8da593beac8a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-4-methylphenol
• SMILES (Canonical): CC1=CC(=C(C=C1)O)C2(CCCC2(C)CO)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)O)C2(CCCC2(C)CO)C
• InChI: InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3
• InChI Key: AOYZAQMDZPHFIS-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: 3.70
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8603	86.03%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8676	86.76%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.8061	80.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7774	77.74%
P-glycoprotein inhibitior	-	0.9685	96.85%
P-glycoprotein substrate	-	0.9267	92.67%
CYP3A4 substrate	-	0.5683	56.83%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.6773	67.73%
CYP3A4 inhibition	+	0.5245	52.45%
CYP2C9 inhibition	-	0.6763	67.63%
CYP2C19 inhibition	-	0.7114	71.14%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	+	0.8048	80.48%
CYP2C8 inhibition	-	0.7802	78.02%
CYP inhibitory promiscuity	-	0.5073	50.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	-	0.9539	95.39%
Eye irritation	+	0.7520	75.20%
Skin irritation	-	0.8072	80.72%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5703	57.03%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5901	59.01%
skin sensitisation	-	0.6505	65.05%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7779	77.79%
Acute Oral Toxicity (c)	III	0.7037	70.37%
Estrogen receptor binding	-	0.6904	69.04%
Androgen receptor binding	+	0.7209	72.09%
Thyroid receptor binding	-	0.6084	60.84%
Glucocorticoid receptor binding	-	0.7419	74.19%
Aromatase binding	-	0.5610	56.10%
PPAR gamma	-	0.7270	72.70%
Honey bee toxicity	-	0.9868	98.68%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5413	54.13%
Fish aquatic toxicity	+	0.9867	98.67%

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	98.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.09%	93.99%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.70%	94.62%
CHEMBL2581	P07339	Cathepsin D	84.56%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	84.51%	93.18%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.10%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.89%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.92%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.51%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.79%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.62%	86.33%

Plants that contains it

• Herbertus dicranus

Cross-Links

• PubChem: 73115554
• LOTUS: LTS0254821
• wikiData: Q104916089