Globulixanthone B

Details

• Internal ID: bf836c2c-f6a3-445b-bca6-31828cf6e4ea
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 6,11-dihydroxy-3-methyl-3-(4-methylpent-3-enyl)pyrano[3,2-a]xanthen-12-one
• InChI: InChI=1S/C23H22O5/c1-13(2)6-5-10-23(3)11-9-14-18(28-23)12-16(25)22-19(14)21(26)20-15(24)7-4-8-17(20)27-22/h4,6-9,11-12,24-25H,5,10H2,1-3H3
• InChI Key: DZEKDJJYJJYEFB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₅
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL464752
• 6,11-dihydroxy-3-methyl-3-(4-methylpent-3-enyl)pyrano[3,2-a]xanthen-12-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	-	0.6166	61.66%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7059	70.59%
OATP2B1 inhibitior	-	0.7122	71.22%
OATP1B1 inhibitior	+	0.8487	84.87%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9189	91.89%
P-glycoprotein inhibitior	+	0.7331	73.31%
P-glycoprotein substrate	-	0.5771	57.71%
CYP3A4 substrate	+	0.6376	63.76%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.8348	83.48%
CYP2C9 inhibition	-	0.5990	59.90%
CYP2C19 inhibition	-	0.5823	58.23%
CYP2D6 inhibition	-	0.7583	75.83%
CYP1A2 inhibition	+	0.5801	58.01%
CYP2C8 inhibition	+	0.4890	48.90%
CYP inhibitory promiscuity	-	0.5527	55.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6362	63.62%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.6442	64.42%
Skin irritation	-	0.6996	69.96%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4820	48.20%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	-	0.6771	67.71%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5903	59.03%
Acute Oral Toxicity (c)	III	0.6709	67.09%
Estrogen receptor binding	+	0.8690	86.90%
Androgen receptor binding	+	0.7107	71.07%
Thyroid receptor binding	+	0.7242	72.42%
Glucocorticoid receptor binding	+	0.9288	92.88%
Aromatase binding	+	0.7068	70.68%
PPAR gamma	+	0.9152	91.52%
Honey bee toxicity	-	0.8331	83.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9688	96.88%

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	99.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.92%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	96.59%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.39%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.28%	85.30%
CHEMBL240	Q12809	HERG	88.55%	89.76%
CHEMBL1937	Q92769	Histone deacetylase 2	88.07%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.30%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.22%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.12%	85.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.53%	91.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.75%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%

Plants that contains it

• Symphonia globulifera

Cross-Links

• PubChem: 10452251
• LOTUS: LTS0142271
• wikiData: Q104991764