Mucronulastyrene

Details

• Internal ID: 4fcfa035-e0f8-424b-8031-31d2098fdfb3
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
• IUPAC Name: 4-[(Z)-3-(2-hydroxyphenyl)prop-2-enyl]-2,3-dimethoxyphenol
• SMILES (Canonical): COC1=C(C=CC(=C1OC)O)CC=CC2=CC=CC=C2O
• SMILES (Isomeric): COC1=C(C=CC(=C1OC)O)C/C=C\C2=CC=CC=C2O
• InChI: InChI=1S/C17H18O4/c1-20-16-13(10-11-15(19)17(16)21-2)8-5-7-12-6-3-4-9-14(12)18/h3-7,9-11,18-19H,8H2,1-2H3/b7-5-
• InChI Key: RILHBXFGCQMXKV-ALCCZGGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9789	97.89%
Caco-2	+	0.8195	81.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7456	74.56%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8562	85.62%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7155	71.55%
P-glycoprotein inhibitior	-	0.7835	78.35%
P-glycoprotein substrate	-	0.9133	91.33%
CYP3A4 substrate	-	0.5958	59.58%
CYP2C9 substrate	+	0.5888	58.88%
CYP2D6 substrate	+	0.4021	40.21%
CYP3A4 inhibition	-	0.7199	71.99%
CYP2C9 inhibition	+	0.5450	54.50%
CYP2C19 inhibition	+	0.8409	84.09%
CYP2D6 inhibition	-	0.7056	70.56%
CYP1A2 inhibition	+	0.8182	81.82%
CYP2C8 inhibition	+	0.4440	44.40%
CYP inhibitory promiscuity	+	0.8849	88.49%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7521	75.21%
Carcinogenicity (trinary)	Non-required	0.6074	60.74%
Eye corrosion	-	0.9725	97.25%
Eye irritation	+	0.6162	61.62%
Skin irritation	-	0.7593	75.93%
Skin corrosion	-	0.9019	90.19%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6454	64.54%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.5525	55.25%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7356	73.56%
Acute Oral Toxicity (c)	III	0.7375	73.75%
Estrogen receptor binding	+	0.9021	90.21%
Androgen receptor binding	+	0.5346	53.46%
Thyroid receptor binding	+	0.6132	61.32%
Glucocorticoid receptor binding	+	0.6563	65.63%
Aromatase binding	+	0.7409	74.09%
PPAR gamma	+	0.6534	65.34%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9797	97.97%

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	99.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.81%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.54%	93.99%
CHEMBL2581	P07339	Cathepsin D	86.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.48%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.45%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.25%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.23%	89.62%

Plants that contains it

• Machaerium mucronulatum

Cross-Links

• PubChem: 163184471
• LOTUS: LTS0205690
• wikiData: Q105236944