1,1',3,3'-Tetrachloro-2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dione

Details

• Internal ID: 2cb8bad6-9055-48c4-983b-e45f73c263eb
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 2,4-dichloro-10-(1,3-dichloro-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
• InChI: InChI=1S/C30H18Cl4O8/c1-7-3-9-13(11(35)5-7)25(37)19-17(21(31)29(41)23(33)27(19)39)15(9)16-10-4-8(2)6-12(36)14(10)26(38)20-18(16)22(32)30(42)24(34)28(20)40/h3-6,15-16,35-36,39-42H,1-2H3
• InChI Key: YKGKAKZZMUDSSH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₈Cl₄O₈
• Molecular Weight: 648.30 g/mol
• Exact Mass: 647.972628 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.20
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

• 20516-33-0
• 1,1',3,3'-Tetrachloro-2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	-	0.6882	68.82%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7711	77.11%
OATP2B1 inhibitior	-	0.7054	70.54%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.8044	80.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7315	73.15%
P-glycoprotein inhibitior	-	0.5723	57.23%
P-glycoprotein substrate	-	0.9391	93.91%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	-	0.6307	63.07%
CYP2C9 inhibition	+	0.8245	82.45%
CYP2C19 inhibition	-	0.5642	56.42%
CYP2D6 inhibition	-	0.7073	70.73%
CYP1A2 inhibition	+	0.7096	70.96%
CYP2C8 inhibition	-	0.7048	70.48%
CYP inhibitory promiscuity	+	0.6017	60.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6865	68.65%
Carcinogenicity (trinary)	Non-required	0.5368	53.68%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.7819	78.19%
Skin irritation	-	0.5275	52.75%
Skin corrosion	-	0.8672	86.72%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8125	81.25%
Micronuclear	+	0.7374	73.74%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7325	73.25%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6520	65.20%
Acute Oral Toxicity (c)	III	0.4827	48.27%
Estrogen receptor binding	+	0.7504	75.04%
Androgen receptor binding	+	0.7561	75.61%
Thyroid receptor binding	+	0.5774	57.74%
Glucocorticoid receptor binding	+	0.7621	76.21%
Aromatase binding	-	0.5664	56.64%
PPAR gamma	+	0.8370	83.70%
Honey bee toxicity	-	0.9318	93.18%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9973	99.73%

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	97.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.75%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.55%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.25%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.72%	93.03%
CHEMBL4208	P20618	Proteasome component C5	82.27%	90.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.37%	96.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.26%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53440267
• LOTUS: LTS0077419
• wikiData: Q82634371