10-Hydroxy-2-hydroxymethyl-1,4-anthraquinone

Details

• Internal ID: 276ae3b8-8975-49d2-8f94-c22c9359c624
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 10-hydroxy-2-(hydroxymethyl)anthracene-1,4-dione
• InChI: InChI=1S/C15H10O4/c16-7-9-6-12(17)13-11(14(9)18)5-8-3-1-2-4-10(8)15(13)19/h1-6,16,19H,7H2
• InChI Key: WGCGFUKYNXWJMM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₄
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.05790880 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 4
• 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	+	0.9940	99.40%
Caco-2	-	0.7271	72.71%
Blood Brain Barrier	-	0.7572	75.72%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8192	81.92%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.8552	85.52%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5822	58.22%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.9027	90.27%
CYP3A4 substrate	+	0.5181	51.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.7583	75.83%
CYP2C9 inhibition	+	0.8446	84.46%
CYP2C19 inhibition	+	0.6358	63.58%
CYP2D6 inhibition	-	0.7551	75.51%
CYP1A2 inhibition	+	0.8796	87.96%
CYP2C8 inhibition	-	0.6623	66.23%
CYP inhibitory promiscuity	+	0.8097	80.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8077	80.77%
Carcinogenicity (trinary)	Non-required	0.6422	64.22%
Eye corrosion	-	0.9929	99.29%
Eye irritation	+	0.9062	90.62%
Skin irritation	-	0.6066	60.66%
Skin corrosion	-	0.9682	96.82%
Ames mutagenesis	+	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9539	95.39%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.4807	48.07%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7227	72.27%
Acute Oral Toxicity (c)	III	0.3959	39.59%
Estrogen receptor binding	+	0.7055	70.55%
Androgen receptor binding	+	0.6655	66.55%
Thyroid receptor binding	-	0.7184	71.84%
Glucocorticoid receptor binding	+	0.8300	83.00%
Aromatase binding	+	0.7621	76.21%
PPAR gamma	+	0.8579	85.79%
Honey bee toxicity	-	0.9450	94.50%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	98.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	90.13%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.25%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.64%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.57%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.33%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.68%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.05%	99.15%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.64%	82.69%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.27%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.09%	86.33%

Plants that contains it

• Oldenlandia herbacea

Cross-Links

• PubChem: 10824801
• LOTUS: LTS0087886
• wikiData: Q105304349