Huperxanthone B

Details

• Internal ID: b21e92c2-a567-4a03-b537-0ea40d5a12a0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,7-dihydroxy-3-(hydroxymethyl)xanthen-9-one
• InChI: InChI=1S/C14H10O5/c15-6-7-3-10(17)13-12(4-7)19-11-2-1-8(16)5-9(11)14(13)18/h1-5,15-17H,6H2
• InChI Key: UUBDKTAMPFTXHF-UHFFFAOYSA-N
• Popularity: 2 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): 87.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9430	94.30%
Caco-2	-	0.7884	78.84%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6828	68.28%
OATP2B1 inhibitior	-	0.6747	67.47%
OATP1B1 inhibitior	+	0.7832	78.32%
OATP1B3 inhibitior	+	0.9790	97.90%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7956	79.56%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.8035	80.35%
CYP3A4 substrate	-	0.5248	52.48%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8468	84.68%
CYP3A4 inhibition	-	0.5056	50.56%
CYP2C9 inhibition	+	0.5225	52.25%
CYP2C19 inhibition	+	0.5080	50.80%
CYP2D6 inhibition	-	0.8335	83.35%
CYP1A2 inhibition	+	0.7660	76.60%
CYP2C8 inhibition	+	0.4591	45.91%
CYP inhibitory promiscuity	+	0.5773	57.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6026	60.26%
Eye corrosion	-	0.9824	98.24%
Eye irritation	+	0.9347	93.47%
Skin irritation	-	0.6317	63.17%
Skin corrosion	-	0.9806	98.06%
Ames mutagenesis	+	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8427	84.27%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9014	90.14%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8336	83.36%
Acute Oral Toxicity (c)	III	0.4176	41.76%
Estrogen receptor binding	+	0.6886	68.86%
Androgen receptor binding	+	0.8604	86.04%
Thyroid receptor binding	-	0.6088	60.88%
Glucocorticoid receptor binding	+	0.8714	87.14%
Aromatase binding	+	0.8542	85.42%
PPAR gamma	+	0.9057	90.57%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7063	70.63%

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	96.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.92%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.30%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.01%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.70%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.12%	99.17%
CHEMBL3194	P02766	Transthyretin	84.77%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	80.66%	91.49%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.42%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587533
• LOTUS: LTS0252126
• wikiData: Q77568586