Ugaxanthone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7ce1150f-c716-484d-9f8f-2e39ae05d4bf
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
IUPAC Name	1,3,5,6-tetrahydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
SMILES (Canonical)	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C
SMILES (Isomeric)	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C
InChI	InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13(21)14-15(22)10-5-6-11(19)16(23)18(10)24-17(9)14/h3,5-7,19-21,23H,4H2,1-2H3
InChI Key	ZZUFNBISWJNCEE-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₆O₆
Molecular Weight	328.30 g/mol
Exact Mass	328.09468823 g/mol
Topological Polar Surface Area (TPSA)	107.00 Å²
XlogP	4.00
Atomic LogP (AlogP)	3.28
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	2

Synonyms

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13179-11-8

1,3,5,6-tetrahydroxy-4-(3-methylbut-2-enyl)xanthen-9-one

1,3,5,6-tetrahydroxy-4-prenylxanthone

CHEBI:174394

DTXSID601318119

AKOS040762462

1,3,5,6-Tetrahydroxy-4-(3-methyl-2-butenyl)-9H-xanthen-9-one, 9CI

1,3,5,6-TETRAHYDROXY-4-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9712	97.12%
Caco-2	-	0.7034	70.34%
Blood Brain Barrier	-	0.6379	63.79%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5583	55.83%
OATP2B1 inhibitior	-	0.5348	53.48%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9801	98.01%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4546	45.46%
P-glycoprotein inhibitior	-	0.7387	73.87%
P-glycoprotein substrate	-	0.6959	69.59%
CYP3A4 substrate	-	0.5187	51.87%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.6501	65.01%
CYP2C9 inhibition	+	0.7858	78.58%
CYP2C19 inhibition	+	0.6792	67.92%
CYP2D6 inhibition	-	0.6287	62.87%
CYP1A2 inhibition	+	0.8400	84.00%
CYP2C8 inhibition	-	0.7674	76.74%
CYP inhibitory promiscuity	+	0.8000	80.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7266	72.66%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.7938	79.38%
Skin irritation	-	0.6879	68.79%
Skin corrosion	-	0.8917	89.17%
Ames mutagenesis	+	0.6536	65.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7231	72.31%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6270	62.70%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7978	79.78%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.8270	82.70%
Androgen receptor binding	+	0.7883	78.83%
Thyroid receptor binding	+	0.5230	52.30%
Glucocorticoid receptor binding	+	0.9343	93.43%
Aromatase binding	+	0.6877	68.77%
PPAR gamma	+	0.9336	93.36%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.10%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.31%	89.34%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.70%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.50%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.23%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.04%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.83%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.73%	99.15%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.69%	98.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.01%	91.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.