Globosuxanthone C

Details

• Internal ID: f45d7177-c593-45af-81ef-55f5ec4231bc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,8-dihydroxy-2-methoxyxanthen-9-one
• InChI: InChI=1S/C14H10O5/c1-18-10-6-5-9-12(13(10)16)14(17)11-7(15)3-2-4-8(11)19-9/h2-6,15-16H,1H3
• InChI Key: VBNCFORRCHBVEU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₅
• Molecular Weight: 258.23 g/mol
• Exact Mass: 258.05282342 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• MLS004256131
• 1,8-dihydroxy-2-methoxyxanthone
• CHEBI:68714
• SMR003081016
• 1,8-dihydroxy-2-methoxy-9H-xanthen-9-one
• Q27137134

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	+	0.7643	76.43%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7377	73.77%
OATP2B1 inhibitior	-	0.7074	70.74%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9934	99.34%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8300	83.00%
P-glycoprotein inhibitior	-	0.5668	56.68%
P-glycoprotein substrate	-	0.8905	89.05%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.7181	71.81%
CYP2C9 inhibition	-	0.5805	58.05%
CYP2C19 inhibition	+	0.7909	79.09%
CYP2D6 inhibition	-	0.7438	74.38%
CYP1A2 inhibition	+	0.9811	98.11%
CYP2C8 inhibition	-	0.5759	57.59%
CYP inhibitory promiscuity	+	0.6572	65.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5675	56.75%
Eye corrosion	-	0.9577	95.77%
Eye irritation	+	0.8592	85.92%
Skin irritation	-	0.5200	52.00%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6339	63.39%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9205	92.05%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4684	46.84%
Acute Oral Toxicity (c)	III	0.8197	81.97%
Estrogen receptor binding	+	0.9103	91.03%
Androgen receptor binding	+	0.6778	67.78%
Thyroid receptor binding	+	0.6611	66.11%
Glucocorticoid receptor binding	+	0.9446	94.46%
Aromatase binding	+	0.8314	83.14%
PPAR gamma	+	0.8358	83.58%
Honey bee toxicity	-	0.9374	93.74%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.8258	82.58%

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	94.66%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.19%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.67%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	91.46%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.15%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.56%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.97%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.22%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.92%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	84.82%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.97%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60158906
• LOTUS: LTS0193516
• wikiData: Q27137134