Antrocinnamomin E

Details

• Internal ID: 8b35d47e-570d-4383-859b-904dae67df5a
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 1-hydroxy-3-[4-(2-methylbut-3-en-2-yloxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
• InChI: InChI=1S/C19H23NO4/c1-6-19(4,5)24-14-9-7-13(8-10-14)16-15(11-12(2)3)17(21)20(23)18(16)22/h6-10,12,23H,1,11H2,2-5H3
• InChI Key: JOEWLISCLVBNAR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₄
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.16270821 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 4
• 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	+	0.9427	94.27%
Caco-2	+	0.6923	69.23%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5202	52.02%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8157	81.57%
P-glycoprotein inhibitior	-	0.7076	70.76%
P-glycoprotein substrate	-	0.9307	93.07%
CYP3A4 substrate	+	0.5487	54.87%
CYP2C9 substrate	+	0.8148	81.48%
CYP2D6 substrate	-	0.8413	84.13%
CYP3A4 inhibition	-	0.5614	56.14%
CYP2C9 inhibition	-	0.6325	63.25%
CYP2C19 inhibition	-	0.6445	64.45%
CYP2D6 inhibition	-	0.8692	86.92%
CYP1A2 inhibition	-	0.7386	73.86%
CYP2C8 inhibition	-	0.6723	67.23%
CYP inhibitory promiscuity	+	0.5161	51.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6811	68.11%
Carcinogenicity (trinary)	Non-required	0.4796	47.96%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.7910	79.10%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4240	42.40%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6056	60.56%
skin sensitisation	-	0.8176	81.76%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6827	68.27%
Nephrotoxicity	-	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.5499	54.99%
Estrogen receptor binding	+	0.7851	78.51%
Androgen receptor binding	+	0.6903	69.03%
Thyroid receptor binding	+	0.7587	75.87%
Glucocorticoid receptor binding	+	0.6274	62.74%
Aromatase binding	+	0.6350	63.50%
PPAR gamma	+	0.6784	67.84%
Honey bee toxicity	-	0.8156	81.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9877	98.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.02%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	95.28%	93.31%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.15%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.07%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.76%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.72%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.87%	93.65%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.05%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588584
• LOTUS: LTS0060114
• wikiData: Q104169724