Epicitreodiol

Details

• Internal ID: fb52db3c-90d2-4d5f-8d00-92cf43151cc7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: methyl (2E,4E,6R,7S)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate
• InChI: InChI=1S/C11H18O4/c1-8(10(13)15-4)6-5-7-11(3,14)9(2)12/h5-7,9,12,14H,1-4H3/b7-5+,8-6+/t9-,11+/m0/s1
• InChI Key: VRPFJYGFBAJGLE-FXKUYJBWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₄
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 94136-10-4
• methyl (2E,4E,6R,7S)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9123	91.23%
Caco-2	+	0.7040	70.40%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7545	75.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6816	68.16%
P-glycoprotein inhibitior	-	0.9691	96.91%
P-glycoprotein substrate	-	0.8783	87.83%
CYP3A4 substrate	-	0.5487	54.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.9113	91.13%
CYP2C9 inhibition	-	0.7490	74.90%
CYP2C19 inhibition	-	0.8883	88.83%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.9384	93.84%
CYP2C8 inhibition	-	0.9347	93.47%
CYP inhibitory promiscuity	-	0.9063	90.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5550	55.50%
Carcinogenicity (trinary)	Non-required	0.6473	64.73%
Eye corrosion	-	0.8515	85.15%
Eye irritation	-	0.8232	82.32%
Skin irritation	-	0.6338	63.38%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6719	67.19%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5477	54.77%
skin sensitisation	+	0.6004	60.04%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.7130	71.30%
Acute Oral Toxicity (c)	III	0.4975	49.75%
Estrogen receptor binding	-	0.7815	78.15%
Androgen receptor binding	-	0.9182	91.82%
Thyroid receptor binding	-	0.7032	70.32%
Glucocorticoid receptor binding	-	0.8119	81.19%
Aromatase binding	-	0.7805	78.05%
PPAR gamma	-	0.5128	51.28%
Honey bee toxicity	-	0.6889	68.89%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6428	64.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.29%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.93%	92.88%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.64%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.09%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.29%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.81%	94.73%
CHEMBL4015	P41597	C-C chemokine receptor type 2	85.03%	98.57%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.14%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.84%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.46%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.10%	97.25%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.58%	92.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.49%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587053
• LOTUS: LTS0126778
• wikiData: Q77520412