Antrocinnamomin D

Details

• Internal ID: 0cf02451-5cae-4e39-9f0e-ca5278114c13
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2-hydroxy-4-[4-(3-methylbut-2-enoxy)phenyl]-3-(2-methylpropyl)-2H-furan-5-one
• InChI: InChI=1S/C19H24O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13,18,20H,10-11H2,1-4H3
• InChI Key: WALOFELUZXOXIJ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 1030612-07-7
• 2(5H)-Furanone, 5-hydroxy-3-(4-((3-methyl-2-buten-1-yl)oxy)phenyl)-4-(2-methylpropyl)-
• 2-hydroxy-4-[4-(3-methylbut-2-enoxy)phenyl]-3-(2-methylpropyl)-2H-furan-5-one
• CHEMBL469703

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7876	78.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8418	84.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9183	91.83%
OATP1B3 inhibitior	+	0.8914	89.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6129	61.29%
P-glycoprotein inhibitior	-	0.5091	50.91%
P-glycoprotein substrate	-	0.9026	90.26%
CYP3A4 substrate	+	0.5423	54.23%
CYP2C9 substrate	-	0.5752	57.52%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.7665	76.65%
CYP2C9 inhibition	+	0.6139	61.39%
CYP2C19 inhibition	+	0.6237	62.37%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	+	0.7767	77.67%
CYP2C8 inhibition	-	0.7455	74.55%
CYP inhibitory promiscuity	+	0.7881	78.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.5810	58.10%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.8850	88.50%
Skin irritation	-	0.7543	75.43%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7013	70.13%
Micronuclear	-	0.6826	68.26%
Hepatotoxicity	+	0.7535	75.35%
skin sensitisation	-	0.6494	64.94%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6013	60.13%
Acute Oral Toxicity (c)	III	0.5953	59.53%
Estrogen receptor binding	+	0.8353	83.53%
Androgen receptor binding	+	0.7451	74.51%
Thyroid receptor binding	+	0.6997	69.97%
Glucocorticoid receptor binding	+	0.6981	69.81%
Aromatase binding	+	0.7485	74.85%
PPAR gamma	+	0.6945	69.45%
Honey bee toxicity	-	0.8524	85.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.03%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.82%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.84%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.66%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.38%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.19%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.51%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	83.23%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.83%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.21%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.30%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24970583
• LOTUS: LTS0193640
• wikiData: Q77516513