[2,5,6-Trihydroxy-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohexyl] acetate

Details

• Internal ID: 4695d70c-bb90-4748-bb61-989e505df390
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2,5,6-trihydroxy-5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methylcyclohexyl] acetate
• InChI: InChI=1S/C17H30O6/c1-11(2)7-6-8-16(5,21)17(22)10-9-15(4,20)14(13(17)19)23-12(3)18/h7,13-14,19-22H,6,8-10H2,1-5H3
• InChI Key: HUHFSXQUPUXLLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₆
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.20423867 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9243	92.43%
Caco-2	+	0.5243	52.43%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8627	86.27%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.8137	81.37%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5284	52.84%
P-glycoprotein inhibitior	-	0.8269	82.69%
P-glycoprotein substrate	-	0.9130	91.30%
CYP3A4 substrate	+	0.5450	54.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.8684	86.84%
CYP2C9 inhibition	-	0.6494	64.94%
CYP2C19 inhibition	-	0.6516	65.16%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.8706	87.06%
CYP2C8 inhibition	-	0.8619	86.19%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.6919	69.19%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9224	92.24%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7608	76.08%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5210	52.10%
skin sensitisation	-	0.5903	59.03%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5488	54.88%
Acute Oral Toxicity (c)	III	0.3814	38.14%
Estrogen receptor binding	+	0.8060	80.60%
Androgen receptor binding	-	0.5263	52.63%
Thyroid receptor binding	+	0.5612	56.12%
Glucocorticoid receptor binding	+	0.6702	67.02%
Aromatase binding	+	0.5551	55.51%
PPAR gamma	+	0.5522	55.22%
Honey bee toxicity	-	0.8157	81.57%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.13%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.90%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	85.89%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.40%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.71%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	84.61%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.36%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.57%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.37%	91.19%

Plants that contains it

• Matricaria aurea

Cross-Links

• PubChem: 162894343
• LOTUS: LTS0040824
• wikiData: Q105033773