2'-Acetoxy-7-chlorocitreorosein

Details

• Internal ID: e0754c16-6c4e-4cc1-8aa2-32751729e91a
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: (6-chloro-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
• InChI: InChI=1S/C18H13ClO7/c1-7(20)26-6-8-3-9-13(11(21)4-8)17(24)14-10(16(9)23)5-12(22)15(19)18(14)25-2/h3-5,21-22H,6H2,1-2H3
• InChI Key: OWTNKMFURYLDCW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃ClO₇
• Molecular Weight: 376.70 g/mol
• Exact Mass: 376.0349804 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.60
• 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	+	0.9806	98.06%
Caco-2	+	0.5732	57.32%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7671	76.71%
OATP2B1 inhibitior	-	0.7168	71.68%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.8740	87.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5745	57.45%
P-glycoprotein inhibitior	-	0.7879	78.79%
P-glycoprotein substrate	-	0.8774	87.74%
CYP3A4 substrate	+	0.5973	59.73%
CYP2C9 substrate	-	0.7941	79.41%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.8923	89.23%
CYP2C9 inhibition	+	0.6281	62.81%
CYP2C19 inhibition	-	0.6119	61.19%
CYP2D6 inhibition	-	0.8026	80.26%
CYP1A2 inhibition	+	0.5837	58.37%
CYP2C8 inhibition	+	0.5104	51.04%
CYP inhibitory promiscuity	+	0.5101	51.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7452	74.52%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.6718	67.18%
Skin irritation	-	0.7169	71.69%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	+	0.6446	64.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6542	65.42%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	+	0.6103	61.03%
skin sensitisation	-	0.8830	88.30%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6837	68.37%
Acute Oral Toxicity (c)	III	0.5377	53.77%
Estrogen receptor binding	+	0.8967	89.67%
Androgen receptor binding	+	0.7284	72.84%
Thyroid receptor binding	+	0.5190	51.90%
Glucocorticoid receptor binding	+	0.8432	84.32%
Aromatase binding	-	0.4938	49.38%
PPAR gamma	+	0.7420	74.20%
Honey bee toxicity	-	0.8907	89.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.02%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.03%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.81%	91.19%
CHEMBL4208	P20618	Proteasome component C5	87.37%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.73%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.53%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.66%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.02%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.90%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589444
• LOTUS: LTS0105341
• wikiData: Q104193903