3-[3,5-Dimethoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-enal

Details

• Internal ID: 97390d08-7667-4f97-8fb9-c0ef5630e16b
• Taxonomy: Phenylpropanoids and polyketides > Cinnamaldehydes
• IUPAC Name: 3-[3,5-dimethoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-enal
• InChI: InChI=1S/C23H28O7/c1-15(10-17-13-18(25-2)22(29-6)19(14-17)26-3)30-23-20(27-4)11-16(8-7-9-24)12-21(23)28-5/h7-9,11-15H,10H2,1-6H3
• InChI Key: DJISBQYYAQAYBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₇
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.18350323 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8284	82.84%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7807	78.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8737	87.37%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9041	90.41%
P-glycoprotein inhibitior	+	0.8840	88.40%
P-glycoprotein substrate	-	0.8062	80.62%
CYP3A4 substrate	-	0.5153	51.53%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	+	0.6442	64.42%
CYP2C9 inhibition	-	0.9049	90.49%
CYP2C19 inhibition	+	0.7627	76.27%
CYP2D6 inhibition	-	0.7484	74.84%
CYP1A2 inhibition	+	0.8924	89.24%
CYP2C8 inhibition	+	0.4837	48.37%
CYP inhibitory promiscuity	+	0.7926	79.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7914	79.14%
Carcinogenicity (trinary)	Non-required	0.5802	58.02%
Eye corrosion	-	0.9678	96.78%
Eye irritation	-	0.8611	86.11%
Skin irritation	-	0.9061	90.61%
Skin corrosion	-	0.9883	98.83%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9157	91.57%
Micronuclear	-	0.5067	50.67%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	-	0.7869	78.69%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.7560	75.60%
Acute Oral Toxicity (c)	III	0.5625	56.25%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	-	0.5412	54.12%
Thyroid receptor binding	+	0.7119	71.19%
Glucocorticoid receptor binding	+	0.7784	77.84%
Aromatase binding	-	0.5634	56.34%
PPAR gamma	+	0.5433	54.33%
Honey bee toxicity	-	0.8057	80.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9887	98.87%

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	96.23%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.99%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.42%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	93.42%	92.98%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.92%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	86.21%	90.20%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.98%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.37%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.48%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.20%	86.33%

Plants that contains it

• Licaria chrysophylla

Cross-Links

• PubChem: 72816980
• LOTUS: LTS0062526
• wikiData: Q104982259