Acetyl blancoxanthone

Details

• Internal ID: b6e9403d-3880-4b22-9202-0d246118a749
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: [5-hydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-10-yl] acetate
• InChI: InChI=1S/C25H24O6/c1-7-24(3,4)18-22-15(11-12-25(5,6)31-22)20(28)17-19(27)14-9-8-10-16(29-13(2)26)21(14)30-23(17)18/h7-12,28H,1H2,2-6H3
• InChI Key: QWXXUZAEBMQQBV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.15728848 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• RefChem:914977
• 853105-08-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9671	96.71%
Caco-2	-	0.5473	54.73%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.9206	92.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9283	92.83%
P-glycoprotein inhibitior	+	0.7978	79.78%
P-glycoprotein substrate	+	0.5693	56.93%
CYP3A4 substrate	+	0.6933	69.33%
CYP2C9 substrate	+	0.6039	60.39%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	+	0.5277	52.77%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	-	0.8423	84.23%
CYP2C8 inhibition	+	0.6261	62.61%
CYP inhibitory promiscuity	-	0.8288	82.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4495	44.95%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.5627	56.27%
Skin irritation	-	0.7628	76.28%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5638	56.38%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	-	0.7132	71.32%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4824	48.24%
Acute Oral Toxicity (c)	III	0.5717	57.17%
Estrogen receptor binding	+	0.8132	81.32%
Androgen receptor binding	+	0.7191	71.91%
Thyroid receptor binding	+	0.7316	73.16%
Glucocorticoid receptor binding	+	0.8227	82.27%
Aromatase binding	+	0.6925	69.25%
PPAR gamma	+	0.7918	79.18%
Honey bee toxicity	-	0.6266	62.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9921	99.21%

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	99.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.26%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.73%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.22%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.17%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.56%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.84%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.31%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	84.93%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	84.24%	91.49%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.89%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	82.60%	91.19%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.07%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.39%	93.56%

Plants that contains it

• Calophyllum blancoi

Cross-Links

• PubChem: 11486950
• LOTUS: LTS0273729
• wikiData: Q105229458