Muroxanthenone B

Details

• Internal ID: 746ab02b-7f12-410c-ad7a-58873d12d24b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
• SMILES (Canonical): CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=CC(=C3C(=O)OC)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=CC(=C3C(=O)OC)O
• InChI: InChI=1S/C17H14O6/c1-8-6-11(21-2)14-12(7-8)23-10-5-4-9(18)13(17(20)22-3)15(10)16(14)19/h4-7,18H,1-3H3
• InChI Key: BDWPFAQMLPOEPG-UHFFFAOYSA-N
• Popularity: 1 reference 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): 82.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9612	96.12%
Caco-2	+	0.6785	67.85%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6968	69.68%
OATP2B1 inhibitior	-	0.7198	71.98%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7553	75.53%
P-glycoprotein inhibitior	+	0.5713	57.13%
P-glycoprotein substrate	-	0.8822	88.22%
CYP3A4 substrate	+	0.5240	52.40%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8705	87.05%
CYP3A4 inhibition	-	0.9098	90.98%
CYP2C9 inhibition	-	0.9453	94.53%
CYP2C19 inhibition	-	0.9806	98.06%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	+	0.7822	78.22%
CYP2C8 inhibition	+	0.5411	54.11%
CYP inhibitory promiscuity	-	0.8341	83.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5880	58.80%
Eye corrosion	-	0.9793	97.93%
Eye irritation	+	0.7345	73.45%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9837	98.37%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5633	56.33%
Micronuclear	+	0.8259	82.59%
Hepatotoxicity	+	0.6087	60.87%
skin sensitisation	-	0.9685	96.85%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4525	45.25%
Acute Oral Toxicity (c)	II	0.7357	73.57%
Estrogen receptor binding	+	0.8366	83.66%
Androgen receptor binding	+	0.7966	79.66%
Thyroid receptor binding	-	0.5304	53.04%
Glucocorticoid receptor binding	+	0.7753	77.53%
Aromatase binding	+	0.7517	75.17%
PPAR gamma	+	0.7731	77.31%
Honey bee toxicity	-	0.9282	92.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9577	95.77%

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	98.05%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.90%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.57%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.88%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.99%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.84%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.09%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.89%	86.33%
CHEMBL3194	P02766	Transthyretin	82.60%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.38%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587542
• LOTUS: LTS0009968
• wikiData: Q77568814