2-[(4-Hexa-2,4-dienylidene-2-methoxy-2-methyloxolan-3-yl)oxymethyl]-3-propylphenol

Details

• Internal ID: f2f44cee-d291-4406-bc1d-131b121ac4e9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2-[(4-hexa-2,4-dienylidene-2-methoxy-2-methyloxolan-3-yl)oxymethyl]-3-propylphenol
• InChI: InChI=1S/C22H30O4/c1-5-7-8-9-12-18-15-26-22(3,24-4)21(18)25-16-19-17(11-6-2)13-10-14-20(19)23/h5,7-10,12-14,21,23H,6,11,15-16H2,1-4H3
• InChI Key: CMGDDPIWFSGFBB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₄
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.21440943 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.68
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9623	96.23%
Caco-2	+	0.7420	74.20%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7720	77.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8198	81.98%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7229	72.29%
P-glycoprotein inhibitior	+	0.7866	78.66%
P-glycoprotein substrate	-	0.5607	56.07%
CYP3A4 substrate	+	0.6485	64.85%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.7929	79.29%
CYP3A4 inhibition	+	0.8492	84.92%
CYP2C9 inhibition	-	0.5488	54.88%
CYP2C19 inhibition	+	0.5973	59.73%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	+	0.6452	64.52%
CYP2C8 inhibition	+	0.7946	79.46%
CYP inhibitory promiscuity	+	0.7072	70.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6049	60.49%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9561	95.61%
Skin irritation	-	0.7851	78.51%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6696	66.96%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6084	60.84%
skin sensitisation	-	0.8178	81.78%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6308	63.08%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6294	62.94%
Acute Oral Toxicity (c)	III	0.5172	51.72%
Estrogen receptor binding	+	0.8267	82.67%
Androgen receptor binding	+	0.6347	63.47%
Thyroid receptor binding	+	0.6994	69.94%
Glucocorticoid receptor binding	+	0.7019	70.19%
Aromatase binding	+	0.6474	64.74%
PPAR gamma	+	0.6082	60.82%
Honey bee toxicity	-	0.8192	81.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL233	P35372	Mu opioid receptor	94.59%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.66%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.59%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.70%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.57%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.91%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.13%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.87%	94.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.36%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163066083
• LOTUS: LTS0248780
• wikiData: Q103817861