4-(4-Hydroxy-2,2,6-trimethylcyclohexyl)butane-1,2-diol

Details

• Internal ID: 9df5d4ee-d3d7-4de0-a9d3-26bef7c4efd3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butane-1,2-diol
• SMILES (Canonical): CC1CC(CC(C1CCC(CO)O)(C)C)O
• SMILES (Isomeric): CC1CC(CC(C1CCC(CO)O)(C)C)O
• InChI: InChI=1S/C13H26O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9-12,14-16H,4-8H2,1-3H3
• InChI Key: MHIZHTGSWSNQQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₆O₃
• Molecular Weight: 230.34 g/mol
• Exact Mass: 230.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	-	0.5185	51.85%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8322	83.22%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7833	78.33%
BSEP inhibitior	-	0.9177	91.77%
P-glycoprotein inhibitior	-	0.9498	94.98%
P-glycoprotein substrate	-	0.6581	65.81%
CYP3A4 substrate	+	0.5467	54.67%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7578	75.78%
CYP3A4 inhibition	-	0.7618	76.18%
CYP2C9 inhibition	-	0.8136	81.36%
CYP2C19 inhibition	-	0.9231	92.31%
CYP2D6 inhibition	-	0.9495	94.95%
CYP1A2 inhibition	-	0.8044	80.44%
CYP2C8 inhibition	-	0.9491	94.91%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7351	73.51%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.6858	68.58%
Skin irritation	-	0.7111	71.11%
Skin corrosion	-	0.9747	97.47%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7169	71.69%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5071	50.71%
skin sensitisation	+	0.5396	53.96%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8509	85.09%
Acute Oral Toxicity (c)	III	0.7510	75.10%
Estrogen receptor binding	-	0.6554	65.54%
Androgen receptor binding	-	0.7294	72.94%
Thyroid receptor binding	+	0.5398	53.98%
Glucocorticoid receptor binding	+	0.6351	63.51%
Aromatase binding	-	0.6192	61.92%
PPAR gamma	-	0.8058	80.58%
Honey bee toxicity	-	0.7877	78.77%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8120	81.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.99%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	95.34%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.51%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	88.19%	97.64%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.11%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.46%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.59%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.88%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.11%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.05%	95.58%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.18%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	80.16%	95.93%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 163031574
• LOTUS: LTS0011618
• wikiData: Q105163833