(+/-)-hemi-oxanthromicin B

Details

• Internal ID: bfddee15-7b52-4425-8912-388ef7087b28
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: 3,8-dihydroxy-10-methoxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
• InChI: InChI=1S/C19H18O6/c1-8-5-6-10-15(16(8)21)17(22)13-9(2)14(18(23)24)12(20)7-11(13)19(10,3)25-4/h5-7,20-21H,1-4H3,(H,23,24)
• InChI Key: YWHDXHMZXNDRAG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	+	0.8294	82.94%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7829	78.29%
OATP2B1 inhibitior	-	0.5667	56.67%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	-	0.2436	24.36%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5635	56.35%
P-glycoprotein inhibitior	-	0.8541	85.41%
P-glycoprotein substrate	-	0.8833	88.33%
CYP3A4 substrate	+	0.5078	50.78%
CYP2C9 substrate	-	0.6314	63.14%
CYP2D6 substrate	-	0.8941	89.41%
CYP3A4 inhibition	-	0.8543	85.43%
CYP2C9 inhibition	-	0.8702	87.02%
CYP2C19 inhibition	-	0.9663	96.63%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.6352	63.52%
CYP2C8 inhibition	+	0.5269	52.69%
CYP inhibitory promiscuity	-	0.8204	82.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8712	87.12%
Carcinogenicity (trinary)	Non-required	0.5867	58.67%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.7059	70.59%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	+	0.6158	61.58%
Human Ether-a-go-go-Related Gene inhibition	-	0.5393	53.93%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6751	67.51%
skin sensitisation	-	0.9406	94.06%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5293	52.93%
Acute Oral Toxicity (c)	II	0.5293	52.93%
Estrogen receptor binding	+	0.8057	80.57%
Androgen receptor binding	+	0.5990	59.90%
Thyroid receptor binding	+	0.5447	54.47%
Glucocorticoid receptor binding	+	0.6891	68.91%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6087	60.87%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	97.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.15%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.82%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.19%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.66%	96.00%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	86.78%	95.70%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.24%	94.42%
CHEMBL3194	P02766	Transthyretin	84.64%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.46%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.12%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.96%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	80.88%	83.82%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.56%	82.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.52%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583153
• LOTUS: LTS0210990
• wikiData: Q75055031