Globosuxanthone D

Details

• Internal ID: 1cbfcd5c-fe78-495a-9a8a-0b38b5fb72a5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 8-hydroxy-9-oxoxanthene-1-carboxylic acid
• InChI: InChI=1S/C14H8O5/c15-8-4-2-6-10-12(8)13(16)11-7(14(17)18)3-1-5-9(11)19-10/h1-6,15H,(H,17,18)
• InChI Key: QRODRMXJCCGNJF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₈O₅
• Molecular Weight: 256.21 g/mol
• Exact Mass: 256.03717335 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:68715
• 8-hydroxy-9-oxo-9H-xanthene-1-carboxylic acid
• Q27137135

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9488	94.88%
Caco-2	-	0.7095	70.95%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6735	67.35%
OATP2B1 inhibitior	-	0.7037	70.37%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9819	98.19%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8012	80.12%
P-glycoprotein inhibitior	-	0.8708	87.08%
P-glycoprotein substrate	-	0.9452	94.52%
CYP3A4 substrate	-	0.7105	71.05%
CYP2C9 substrate	-	0.5988	59.88%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.7500	75.00%
CYP2C9 inhibition	-	0.6253	62.53%
CYP2C19 inhibition	-	0.9296	92.96%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.7719	77.19%
CYP2C8 inhibition	-	0.8188	81.88%
CYP inhibitory promiscuity	-	0.9201	92.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5528	55.28%
Eye corrosion	-	0.9732	97.32%
Eye irritation	+	0.9242	92.42%
Skin irritation	+	0.5395	53.95%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9163	91.63%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.8034	80.34%
skin sensitisation	-	0.9332	93.32%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6626	66.26%
Acute Oral Toxicity (c)	III	0.5457	54.57%
Estrogen receptor binding	+	0.6881	68.81%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8784	87.84%
Aromatase binding	+	0.7551	75.51%
PPAR gamma	+	0.9018	90.18%
Honey bee toxicity	-	0.9718	97.18%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9246	92.46%

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	93.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.70%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.90%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.33%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL3194	P02766	Transthyretin	86.68%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.56%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.82%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL1811	P34995	Prostanoid EP1 receptor	82.11%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.98%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71768061
• LOTUS: LTS0193969
• wikiData: Q27137135