Acronyculatin C

Details

• Internal ID: d3b2fe79-50e3-46d8-a8b0-ec84c333edb8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one
• SMILES (Canonical): CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)OC)C(=O)C)O
• SMILES (Isomeric): CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)OC)C(=O)C)O
• InChI: InChI=1S/C19H26O5/c1-10(2)7-8-13-17(22)16(14(21)9-11(3)4)18(23)15(12(5)20)19(13)24-6/h7,11,22-23H,8-9H2,1-6H3
• InChI Key: ZTJWTHCRXKCBJH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• CHEMBL457947

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.7011	70.11%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7221	72.21%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.7729	77.29%
OATP1B3 inhibitior	+	0.9159	91.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6437	64.37%
P-glycoprotein inhibitior	-	0.7941	79.41%
P-glycoprotein substrate	-	0.7788	77.88%
CYP3A4 substrate	-	0.5097	50.97%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8029	80.29%
CYP3A4 inhibition	+	0.5321	53.21%
CYP2C9 inhibition	+	0.6315	63.15%
CYP2C19 inhibition	+	0.7377	73.77%
CYP2D6 inhibition	-	0.6391	63.91%
CYP1A2 inhibition	+	0.7444	74.44%
CYP2C8 inhibition	-	0.8671	86.71%
CYP inhibitory promiscuity	+	0.5439	54.39%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7905	79.05%
Carcinogenicity (trinary)	Non-required	0.7215	72.15%
Eye corrosion	-	0.9806	98.06%
Eye irritation	+	0.8387	83.87%
Skin irritation	-	0.7897	78.97%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.5550	55.50%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6479	64.79%
Acute Oral Toxicity (c)	III	0.4716	47.16%
Estrogen receptor binding	+	0.6201	62.01%
Androgen receptor binding	-	0.6163	61.63%
Thyroid receptor binding	-	0.5704	57.04%
Glucocorticoid receptor binding	+	0.5950	59.50%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7900	79.00%
Honey bee toxicity	-	0.8599	85.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8255	82.55%
Fish aquatic toxicity	+	0.9919	99.19%

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	95.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.83%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.12%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.99%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.97%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.80%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.82%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	82.45%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.99%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.82%	96.95%

Plants that contains it

• Acronychia pedunculata

Cross-Links

• PubChem: 10914615
• LOTUS: LTS0236198
• wikiData: Q105382984