omega-hydroxyxanthorin 1-O-methyl ether

Details

• Internal ID: 5bee1003-2304-4fcd-8d58-44bd4782757c
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1,4-dihydroxy-7-(hydroxymethyl)-2,5-dimethoxyanthracene-9,10-dione
• InChI: InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3
• InChI Key: ALOZPHSYPAYASO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.5862	58.62%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8061	80.61%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.8264	82.64%
OATP1B3 inhibitior	+	0.8731	87.31%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8162	81.62%
P-glycoprotein inhibitior	-	0.7764	77.64%
P-glycoprotein substrate	-	0.7924	79.24%
CYP3A4 substrate	+	0.5289	52.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7944	79.44%
CYP3A4 inhibition	-	0.7524	75.24%
CYP2C9 inhibition	+	0.7175	71.75%
CYP2C19 inhibition	+	0.5552	55.52%
CYP2D6 inhibition	-	0.8097	80.97%
CYP1A2 inhibition	+	0.8461	84.61%
CYP2C8 inhibition	-	0.6022	60.22%
CYP inhibitory promiscuity	-	0.5296	52.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8595	85.95%
Carcinogenicity (trinary)	Non-required	0.6715	67.15%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.8320	83.20%
Skin irritation	-	0.7561	75.61%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	+	0.6409	64.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.6835	68.35%
Micronuclear	+	0.6159	61.59%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.8224	82.24%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5108	51.08%
Acute Oral Toxicity (c)	III	0.5820	58.20%
Estrogen receptor binding	+	0.8864	88.64%
Androgen receptor binding	-	0.5578	55.78%
Thyroid receptor binding	-	0.5257	52.57%
Glucocorticoid receptor binding	+	0.8787	87.87%
Aromatase binding	+	0.7581	75.81%
PPAR gamma	+	0.6605	66.05%
Honey bee toxicity	-	0.8870	88.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7349	73.49%
Fish aquatic toxicity	+	0.9472	94.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.83%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.65%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.73%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.90%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	86.45%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.88%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.75%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.74%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.19%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85637309
• LOTUS: LTS0180600
• wikiData: Q77509502