3-(3-Hydroxy-2,4,5,6-tetramethoxyphenyl)prop-2-enal

Details

• Internal ID: 3e7dec90-bddd-4a2c-b66a-c77b2e5f5ea6
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-(3-hydroxy-2,4,5,6-tetramethoxyphenyl)prop-2-enal
• SMILES (Canonical): COC1=C(C(=C(C(=C1O)OC)OC)OC)C=CC=O
• SMILES (Isomeric): COC1=C(C(=C(C(=C1O)OC)OC)OC)C=CC=O
• InChI: InChI=1S/C13H16O6/c1-16-10-8(6-5-7-14)11(17-2)13(19-4)12(18-3)9(10)15/h5-7,15H,1-4H3
• InChI Key: NYZCSOGYWISDAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₆
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.09468823 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7482	74.82%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8103	81.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8782	87.82%
OATP1B3 inhibitior	+	0.9799	97.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4835	48.35%
P-glycoprotein inhibitior	-	0.8997	89.97%
P-glycoprotein substrate	-	0.9636	96.36%
CYP3A4 substrate	-	0.5933	59.33%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	-	0.6527	65.27%
CYP2C9 inhibition	-	0.9894	98.94%
CYP2C19 inhibition	-	0.7557	75.57%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.7057	70.57%
CYP2C8 inhibition	-	0.9070	90.70%
CYP inhibitory promiscuity	-	0.6951	69.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7825	78.25%
Carcinogenicity (trinary)	Non-required	0.6474	64.74%
Eye corrosion	-	0.5587	55.87%
Eye irritation	+	0.8520	85.20%
Skin irritation	+	0.5342	53.42%
Skin corrosion	-	0.9686	96.86%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6434	64.34%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7483	74.83%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.7823	78.23%
Acute Oral Toxicity (c)	III	0.6111	61.11%
Estrogen receptor binding	+	0.7751	77.51%
Androgen receptor binding	-	0.7372	73.72%
Thyroid receptor binding	+	0.6261	62.61%
Glucocorticoid receptor binding	-	0.4737	47.37%
Aromatase binding	-	0.6409	64.09%
PPAR gamma	+	0.5584	55.84%
Honey bee toxicity	-	0.8316	83.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9324	93.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.12%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.60%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.00%	96.09%

Plants that contains it

• Cordia americana

Cross-Links

• PubChem: 162888171
• LOTUS: LTS0063314
• wikiData: Q105187781