2-Hexa-2,4-dienylidene-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol

Details

• Internal ID: d7ae4c2b-d7fe-41e8-92b9-224d3c3b5684
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-hexa-2,4-dienylidene-3-[(2-hydroxy-6-propylphenyl)methoxy]pentane-1,4-diol
• InChI: InChI=1S/C21H30O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-13,16,21-24H,5,10,14-15H2,1-3H3
• InChI Key: XKIAQQKVGCCNKN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9777	97.77%
Caco-2	+	0.5286	52.86%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8754	87.54%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8407	84.07%
OATP1B3 inhibitior	+	0.9174	91.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6314	63.14%
BSEP inhibitior	+	0.7909	79.09%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6111	61.11%
CYP3A4 substrate	+	0.5509	55.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7216	72.16%
CYP3A4 inhibition	+	0.6799	67.99%
CYP2C9 inhibition	-	0.7151	71.51%
CYP2C19 inhibition	-	0.6139	61.39%
CYP2D6 inhibition	-	0.7879	78.79%
CYP1A2 inhibition	+	0.6806	68.06%
CYP2C8 inhibition	+	0.5276	52.76%
CYP inhibitory promiscuity	+	0.5127	51.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6537	65.37%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9562	95.62%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8071	80.71%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	-	0.6203	62.03%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6436	64.36%
Acute Oral Toxicity (c)	III	0.7046	70.46%
Estrogen receptor binding	+	0.5466	54.66%
Androgen receptor binding	-	0.5459	54.59%
Thyroid receptor binding	+	0.6579	65.79%
Glucocorticoid receptor binding	-	0.5309	53.09%
Aromatase binding	-	0.6320	63.20%
PPAR gamma	-	0.5097	50.97%
Honey bee toxicity	-	0.8690	86.90%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.59%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	87.39%	94.73%
CHEMBL2535	P11166	Glucose transporter	87.13%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.82%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.76%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	84.12%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.14%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.07%	94.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.74%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.81%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.51%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163066082
• LOTUS: LTS0138794
• wikiData: Q104201070