9-Hydroxy-2-(10-hydroxy-2-methyl-1,4-dioxoanthracen-9-yl)-3-methylanthracene-1,4-dione

Details

• Internal ID: ab29808f-2254-4f8a-9649-de66d803d2f9
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 9-hydroxy-2-(10-hydroxy-2-methyl-1,4-dioxoanthracen-9-yl)-3-methylanthracene-1,4-dione
• InChI: InChI=1S/C30H18O6/c1-13-11-20(31)24-25(26(13)32)22(17-9-5-6-10-18(17)29(24)35)21-14(2)27(33)19-12-15-7-3-4-8-16(15)28(34)23(19)30(21)36/h3-12,34-35H,1-2H3
• InChI Key: YXMMSGJGLZEXGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₈O₆
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.11033829 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.5491	54.91%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9018	90.18%
OATP2B1 inhibitior	+	0.5729	57.29%
OATP1B1 inhibitior	+	0.8491	84.91%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8768	87.68%
P-glycoprotein inhibitior	-	0.6544	65.44%
P-glycoprotein substrate	-	0.8456	84.56%
CYP3A4 substrate	+	0.6117	61.17%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.7006	70.06%
CYP2C9 inhibition	+	0.9592	95.92%
CYP2C19 inhibition	+	0.7766	77.66%
CYP2D6 inhibition	-	0.7041	70.41%
CYP1A2 inhibition	+	0.9159	91.59%
CYP2C8 inhibition	+	0.5789	57.89%
CYP inhibitory promiscuity	+	0.8403	84.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8088	80.88%
Carcinogenicity (trinary)	Non-required	0.5102	51.02%
Eye corrosion	-	0.9965	99.65%
Eye irritation	-	0.5818	58.18%
Skin irritation	-	0.5908	59.08%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4338	43.38%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6582	65.82%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5707	57.07%
Acute Oral Toxicity (c)	III	0.4962	49.62%
Estrogen receptor binding	+	0.8805	88.05%
Androgen receptor binding	+	0.6668	66.68%
Thyroid receptor binding	-	0.6501	65.01%
Glucocorticoid receptor binding	+	0.6970	69.70%
Aromatase binding	-	0.5505	55.05%
PPAR gamma	+	0.6871	68.71%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
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
CHEMBL1951	P21397	Monoamine oxidase A	97.47%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.51%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.44%	99.23%
CHEMBL240	Q12809	HERG	92.11%	89.76%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	91.57%	96.67%
CHEMBL2535	P11166	Glucose transporter	88.61%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.70%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.65%	94.73%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.96%	96.47%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.39%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	80.11%	94.75%

Plants that contains it

• Galium sinaicum

Cross-Links

• PubChem: 10390136
• LOTUS: LTS0251952
• wikiData: Q105367864