(E,2Z)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-en-1-ol

Details

• Internal ID: 7ce02d8f-705e-4641-9120-5f4cd6f7d05f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (E,2Z)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-en-1-ol
• InChI: InChI=1S/C22H26O5/c1-24-19-10-8-16(13-21(19)26-3)6-5-7-18(15-23)12-17-9-11-20(25-2)22(14-17)27-4/h5-6,8-14,23H,7,15H2,1-4H3/b6-5+,18-12-
• InChI Key: PKMAEVZFZPIKTR-VAZLAWSESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₅
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.17802393 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.20
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.7150	71.50%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7960	79.60%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9602	96.02%
P-glycoprotein inhibitior	+	0.8016	80.16%
P-glycoprotein substrate	-	0.8296	82.96%
CYP3A4 substrate	-	0.5616	56.16%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	+	0.3716	37.16%
CYP3A4 inhibition	+	0.7348	73.48%
CYP2C9 inhibition	-	0.6099	60.99%
CYP2C19 inhibition	+	0.7508	75.08%
CYP2D6 inhibition	-	0.8473	84.73%
CYP1A2 inhibition	+	0.6779	67.79%
CYP2C8 inhibition	-	0.5723	57.23%
CYP inhibitory promiscuity	+	0.7826	78.26%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.7887	78.87%
Carcinogenicity (trinary)	Non-required	0.7588	75.88%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.7273	72.73%
Skin irritation	-	0.8353	83.53%
Skin corrosion	-	0.9781	97.81%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9297	92.97%
Micronuclear	-	0.5667	56.67%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.6431	64.31%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7610	76.10%
Acute Oral Toxicity (c)	III	0.6758	67.58%
Estrogen receptor binding	+	0.9086	90.86%
Androgen receptor binding	+	0.6905	69.05%
Thyroid receptor binding	+	0.7827	78.27%
Glucocorticoid receptor binding	+	0.7784	77.84%
Aromatase binding	+	0.6926	69.26%
PPAR gamma	+	0.7458	74.58%
Honey bee toxicity	-	0.9310	93.10%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9715	97.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.60%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.02%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.35%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.53%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.92%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.24%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.45%	98.75%

Plants that contains it

• Morina chinensis

Cross-Links

• PubChem: 57380335
• LOTUS: LTS0119748
• wikiData: Q105210490