Acetylquestinol

Details

• Internal ID: 01e00c91-13c2-43a5-af2f-4ef21f2726b1
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: (4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
• InChI: InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-15(13(21)4-9)18(23)16-12(17(11)22)5-10(20)6-14(16)24-2/h3-6,20-21H,7H2,1-2H3
• InChI Key: FRNSWADJUOTJFG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₇
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.07395278 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.5687	56.87%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8617	86.17%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9123	91.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5983	59.83%
P-glycoprotein inhibitior	-	0.7488	74.88%
P-glycoprotein substrate	-	0.8398	83.98%
CYP3A4 substrate	+	0.5508	55.08%
CYP2C9 substrate	-	0.5956	59.56%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.8856	88.56%
CYP2C9 inhibition	+	0.5596	55.96%
CYP2C19 inhibition	-	0.6718	67.18%
CYP2D6 inhibition	-	0.7114	71.14%
CYP1A2 inhibition	+	0.6957	69.57%
CYP2C8 inhibition	+	0.4520	45.20%
CYP inhibitory promiscuity	-	0.6256	62.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8091	80.91%
Carcinogenicity (trinary)	Non-required	0.6947	69.47%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.5793	57.93%
Skin irritation	-	0.7949	79.49%
Skin corrosion	-	0.9745	97.45%
Ames mutagenesis	+	0.7046	70.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6978	69.78%
Micronuclear	+	0.5174	51.74%
Hepatotoxicity	+	0.6261	62.61%
skin sensitisation	-	0.9391	93.91%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.8240	82.40%
Acute Oral Toxicity (c)	II	0.5164	51.64%
Estrogen receptor binding	+	0.8722	87.22%
Androgen receptor binding	+	0.6958	69.58%
Thyroid receptor binding	-	0.6352	63.52%
Glucocorticoid receptor binding	+	0.8194	81.94%
Aromatase binding	-	0.5662	56.62%
PPAR gamma	+	0.5563	55.63%
Honey bee toxicity	-	0.8818	88.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5049	50.49%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.32%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.27%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.63%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.12%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.22%	96.95%
CHEMBL2535	P11166	Glucose transporter	84.93%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.71%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.84%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.27%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590835
• LOTUS: LTS0037080
• wikiData: Q104166716