(+)-oxanthromicin F

Details

• Internal ID: 7626a408-c4a5-430f-a350-7bb9c7163c5e
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: (10R)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid
• InChI: InChI=1S/C17H14O6/c1-7-12-9(6-11(19)13(7)16(21)22)17(2,23)8-4-3-5-10(18)14(8)15(12)20/h3-6,18-19,23H,1-2H3,(H,21,22)/t17-/m0/s1
• InChI Key: NBYCUUWXONETBY-KRWDZBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• RefChem:67476
• CHEBI:215072
• (10R)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	-	0.5847	58.47%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8112	81.12%
OATP2B1 inhibitior	-	0.5523	55.23%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.8657	86.57%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7538	75.38%
P-glycoprotein inhibitior	-	0.9371	93.71%
P-glycoprotein substrate	-	0.8593	85.93%
CYP3A4 substrate	-	0.5129	51.29%
CYP2C9 substrate	-	0.6298	62.98%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.8644	86.44%
CYP2C9 inhibition	-	0.5936	59.36%
CYP2C19 inhibition	-	0.9525	95.25%
CYP2D6 inhibition	-	0.8750	87.50%
CYP1A2 inhibition	-	0.8297	82.97%
CYP2C8 inhibition	-	0.7496	74.96%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8812	88.12%
Carcinogenicity (trinary)	Non-required	0.6516	65.16%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.4903	49.03%
Skin irritation	-	0.5348	53.48%
Skin corrosion	-	0.8795	87.95%
Ames mutagenesis	+	0.6475	64.75%
Human Ether-a-go-go-Related Gene inhibition	-	0.8084	80.84%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8376	83.76%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7594	75.94%
Acute Oral Toxicity (c)	III	0.6516	65.16%
Estrogen receptor binding	+	0.6467	64.67%
Androgen receptor binding	-	0.5496	54.96%
Thyroid receptor binding	-	0.5589	55.89%
Glucocorticoid receptor binding	+	0.6855	68.55%
Aromatase binding	-	0.6172	61.72%
PPAR gamma	+	0.6045	60.45%
Honey bee toxicity	-	0.9761	97.61%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9930	99.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.65%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.84%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.22%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.31%	94.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.30%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.39%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.23%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.06%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.15%	94.42%
CHEMBL4208	P20618	Proteasome component C5	81.04%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 95790125
• LOTUS: LTS0187803
• wikiData: Q105177071